5- (Octylthio) pentanoic acid

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CAS Number

119290-09-4

Synonyms

5- (n-Octylsulphanyl) pentanoic acid

MDL Number

MFCD01872216

Smiles

CCCCCCCCSCCCCC (=O) O

Chemical Information

5-(Octylsulfanyl)pentanoic acid

CAS Number	119290-09-4
PubChem CID	1990324
IUPAC Name	5-octylsulfanylpentanoic acid
Molecular Formula	C13H26O2S
Molecular Weight	246.41
XLogP	4.5
Topological Polar Surface Area	62.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Heavy Atom Count	16
Formal Charge	0
Complexity	160

SMILES

CCCCCCCCSCCCCC(=O)O

InChI

InChI=1S/C13H26O2S/c1-2-3-4-5-6-8-11-16-12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15)

InChIKey

PUCWEEYLJDJFDB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119290-09-4

CID: 1990324

Formula: C13H26O2S

MW: 246.41

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	246.41
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	12
Exact Mass	246.16535124
Monoisotopic Mass	246.16535124
Topological Polar Surface Area	62.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	160
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

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