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2-Methyl-1-propanethiol - 92%, technical grade, high purity , CAS No.513-44-0
Basic Description
Synonyms
BDFAOUQQXJIZDG-UHFFFAOYSA- | Isobutyl mercaptan | 1-Propanethiol, 2-methyl- | 2-Methyl propanethiol | M0404 | EN300-20684 | EINECS 208-162-6 | 2-Methylpropane-1-thiol | MFCD00004882 | 1-Isobutanethiol | BRN 1730890 | iso-butyl thiol | UNII-9H070UFP2X | AK
Specifications & Purity
technical grade, ≥92%
Grade
technical grade
Product Description
Description
2-methyl-1-propanethiol attaches with L-Cys (the carrier) via a disulfide bond to form the brain-targeted drug delivery systems (BTDS).
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organosulfur compounds
Class
Thiols
Subclass
Alkylthiols
Intermediate Tree Nodes
Not available
Direct Parent
Alkylthiols
Alternative Parents
Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Alkylthiol - Hydrocarbon derivative - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
2-methylpropane-1-thiol
INCHI
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKey
BDFAOUQQXJIZDG-UHFFFAOYSA-N
Smiles
CC(C)CS
Isomeric SMILES
CC(C)CS
WGK Germany
3
RTECS
TZ7630000
UN Number
2347
Packing Group
II
Molecular Weight
90.19
Beilstein
1730890
Reaxy-Rn
1730890
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730890&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
H2O: slightly soluble; alcohol: very soluble; diethyl ether: very soluble
Refractive Index
1.4385
Flash Point(°F)
-10 °C
Flash Point(°C)
-10°C
Boil Point(°C)
87-89 °C
Molecular Weight
90.190 g/mol
XLogP3
1.800
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
90.0503 Da
Monoisotopic Mass
90.0503 Da
Topological Polar Surface Area
1.000 Ų
Heavy Atom Count
5
Formal Charge
0
Complexity
17.600
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Yuhao Zhang, Mengmeng Liu, Liang Zhao, Suxin Liu, Jinsen Gao, Chunming Xu, Mingzhi Ma, Qingfei Meng.
(2021)
Modeling, simulation, and optimization for producing ultra-low sulfur and high-octane number gasoline by separation and conversion of fluid catalytic cracking naphtha. FUEL,
299
(120740).
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1 Citations