6- (Methylsulfanyl) hexanoic acid

CAT: 0926-ECA29306-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0926-ECA29306-01Size:50 mg

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CAS Number

54293-06-0

MDL Number

MFCD19592858

Smiles

CSCCCCCC (=O) O

Molecular Formula

C7H14O2S

Molecular Weight

162.25 g/mol

Controlled

Chemical Information

6-(Methylsulfanyl)hexanoic acid

CAS Number	54293-06-0
PubChem CID	10535490
IUPAC Name	6-methylsulfanylhexanoic acid
Molecular Formula	C7H14O2S
Molecular Weight	162.25
XLogP	0.9
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Heavy Atom Count	10
Formal Charge	0
Complexity	93

SMILES

CSCCCCCC(=O)O

InChI

InChI=1S/C7H14O2S/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

IXKKFBLONLRKMR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 54293-06-0

CID: 10535490

Formula: C7H14O2S

MW: 162.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.25
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	162.07145086
Monoisotopic Mass	162.07145086
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	93.6
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
FDA44157	6- (Acetylsulfanyl) hexanoic acid
BAA46842-01	6- (Carbamoylamino) hexanoic acid
ENB11811-01	6- (Dihydroxyboranyl) hexanoic acid
FT55769-01	6- (Tritylthio) hexanoic acid
BAA07209-01	6- (Dimethylamino) hexanoic acid
AHA-1904-PI-01	6-Azido-Hexanoic Acid
FA55794-01	6-Azido-hexanoic acid
JBD30593	6- (6-Aminohexanamido) hexanoic acid dihydrochloride
EUA41350-01	6-[ (Cyclohexylcarbamoyl) amino]hexanoic acid
PDC16182-01	6- (tert-Butylamino) hexanoic acid