6-Mercaptohexanoic acid

CAT: 0127-OR97216-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR97216-01Size:100 mg

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CAS Number

17689-17-7

Synonyms

6-mercaptocaproic acid, 6-sulfanylhexanoic acid

MDL Number

MFCD08705278

Purity

99%

Smiles

OC(=O)CCCCCS

Storage Conditions

Store at -20°C

Chemical Information

6-Sulfanylhexanoic acid

CAS Number	17689-17-7
PubChem CID	329113
IUPAC Name	6-sulfanylhexanoic acid
Molecular Formula	C6H12O2S
Molecular Weight	148.23
XLogP	0.6
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Heavy Atom Count	9
Formal Charge	0
Complexity	83

SMILES

C(CCC(=O)O)CCS

InChI

InChI=1S/C6H12O2S/c7-6(8)4-2-1-3-5-9/h9H,1-5H2,(H,7,8)

InChIKey

CMNQZZPAVNBESS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17689-17-7

CID: 329113

Formula: C6H12O2S

MW: 148.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	148.23
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	148.05580079
Monoisotopic Mass	148.05580079
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	83.1
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC1002678-01	6,6,6-Trifluorohexanoic acid
OR1057749-01	6,6'-Disulfanediyldihexanoic acid
OR1058394-01	6- (Cyclohexyloxy) -6-oxohexanoic acid
OR1077044-01	6-Sulfopicolinic acid
OR1063499-01	6-Hydroxytridecanoic acid
OR1073499-01	6-Oxohexanoic acid
OR1081440	6-Isopropoxypicolinic acid
BUP20009	6-Aminonicotinic acid
OR4175-01	6-Phenylhexanoic acid
OR958421-01	6-Phenoxypicolinic acid

Catalog	Name
sc-239102	6-Mercaptohexanoic acid
TRC-M257561-100MG	6-Mercaptohexanoic Acid-D6
438728	6-Mercaptohexanoic Acid (MHA)
284558-01	6-Mercaptohexanoic acid discontinued. See 438728
15845021-01	6-Aminohexanoic acid (6-Aminocaproic acid)
JH339811	6,6,6-trideuteriohexanoic acid
AAA76464-01	6,6,6-Trifluorohexanoic acid
TRC-B387150-100MG	6,6'-Binicotinic Acid
M28914-01	6,6'-Dithiodinicotinic Acid
HY-W273281-01	6,6′-Dithiodinicotinic acid