4-(Octylthio)butyric acid

HCID 348984

Notes Reactions

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Basic information

CAS: 116346-23-7
Standard SMILES: CCCCCCCCSCCCC(=O)O
InChIKey: GUDSRDGLYIGGNX-UHFFFAOYSA-N
Molecular formula: C12H24O2S
Average molar mass: 232.38 g/mol
Monoisotopic mass: 232.14970118

Names & identifiers

Preferred name: 4-(Octylthio)butyric acid
IUPAC: 4-octylsulfanylbutanoic acid

Names & synonyms

4-(Octylthio)butyric acid4-(Octylthio)butanoic acid4-(octylsulfanyl)butanoic acidNSC408526116346-23-74-(n-octylthio)butyric acidSCHEMBL6580219GUDSRDGLYIGGNX-UHFFFAOYSA-NDTXSID901311867NSC-408526

Database identifiers

CAS: 116346-23-7
PubChem CID: 348984
DTXSID: DTXSID901311867
Nikkaji: J2.265.805K

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 11
Heavy atoms: 15
Formal charge: 0
Complexity: 149

Related reactions

3 records

New reaction record

HRID 1084294As productuspto-grants-1991_04

HRID 2325956As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

HRID 2380074As productuspto-grants-1994_11

Compound notes

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