2-Methyl-1-butanethiol

CAT: 0127-OR1077923Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1077923Size:5 g

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CAS Number

1878-18-8

Synonyms

2-Methylbutyl Mercaptan

MDL Number

MFCD00004883

Purity

>95.0%

Smiles

CCC (C) CS

Chemical Information

2-Methyl-1-butanethiol

2-Methyl-1-butanethiol is an alkanethiol.

CAS Number	1878-18-8
PubChem CID	15877
IUPAC Name	2-methylbutane-1-thiol
Molecular Formula	C5H12S
Molecular Weight	104.22
XLogP	2.2
Topological Polar Surface Area	1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	6
Formal Charge	0
Complexity	27

SMILES

CCC(C)CS

InChI

InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChIKey

WGQKBCSACFQGQY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1878-18-8

CID: 15877

Formula: C5H12S

MW: 104.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	104.22
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	104.06597156
Monoisotopic Mass	104.06597156
Topological Polar Surface Area	1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	27.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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