3-Mercaptopentan-1-ol

CAT: 0127-OR1073401-01Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1073401-01Size:25 mg

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CAS Number

548740-99-4

MDL Number

MFCD29991181

Purity

95%

Smiles

CCC(S)CCO

Chemical Information

3-Sulfanylpentan-1-ol

3-mercaptopentanol is an alkanethiol that is pentane substituted at positions 1 and 3 by hydroxy and sulfanyl groups respectively. It has a role as a flavouring agent, a plant metabolite and a human metabolite. It is a primary alcohol and an alkanethiol. It derives from a hydride of a pentane.

CAS Number	548740-99-4
PubChem CID	480012
IUPAC Name	3-sulfanylpentan-1-ol
Molecular Formula	C5H12OS
Molecular Weight	120.22
XLogP	1.1
Topological Polar Surface Area	21.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	7
Formal Charge	0
Complexity	39

SMILES

CCC(CCO)S

InChI

InChI=1S/C5H12OS/c1-2-5(7)3-4-6/h5-7H,2-4H2,1H3

InChIKey

PRJACVDGNSZBLE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 548740-99-4

CID: 480012

Formula: C5H12OS

MW: 120.22

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	120.22
XLogP3	1.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	120.06088618
Monoisotopic Mass	120.06088618
Topological Polar Surface Area	21.2 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	39.1
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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3-Mercaptopentan-1-ol

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