11-(Methylthio)undecanoic acid

HCID 348985CAS 80683-81-4

Substructure search Find similar structures

Basic information

Standard SMILES: CSCCCCCCCCCCC(=O)O
InChIKey: AWOGYVKODMFDOG-UHFFFAOYSA-N
Molecular formula: C12H24O2S
Average molar mass: 232.38 g/mol
Monoisotopic mass: 232.14970101

Names & identifiers

Preferred name: 11-(Methylthio)undecanoic acid
IUPAC: 11-methylsulfanylundecanoic acid

Names & synonyms

NSC40852780683-81-411-(methylthio)undecanoic acid12-thiatridecanoic acidSCHEMBL934079311-(methylthio)-undecanoic acidDTXSID10325074AWOGYVKODMFDOG-UHFFFAOYSA-NNSC-40852711-(METHYLSULFANYL)UNDECANOIC ACID

Database identifiers

CAS: 80683-81-4
PubChem CID: 348985
DTXSID: DTXSID10325074

Properties

Computed structural properties

XLogP: 4.2
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

7 records

New reaction record

HRID 666090As productTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 845350As productuspto-grants-1988_07

HRID 845351As reactantuspto-grants-1988_07

HRID 1084289As productuspto-grants-1991_04

HRID 1084290As reactantuspto-grants-1991_04

HRID 2380071As productuspto-grants-1994_11

HRID 2380072As reactantuspto-grants-1994_11

Linked notes

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