2-benzylsulfanylcyclobutane-1-carboxylic acid

C12H14O2S — CID 80997003

IUPAC2-benzylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1SCc1ccccc1
InChIInChI=1S/C12H14O2S/c13-12(14)10-6-7-11(10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
InChIKeyWMIGXOCCCLJGMO-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.78
Rot. Bonds4

About 2-benzylsulfanylcyclobutane-1-carboxylic acid

2-benzylsulfanylcyclobutane-1-carboxylic acid (PubChem CID 80997003) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-benzylsulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-benzylsulfanylcyclobutane-1-carboxylic acid
PubChem CID80997003
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-benzylsulfanylcyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1SCc1ccccc1
InChIInChI=1S/C12H14O2S/c13-12(14)10-6-7-11(10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
InChIKeyWMIGXOCCCLJGMO-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzylsulfanylcyclopentane-1-carboxylic acid
CID 56618093
cis-methyl (1R,2R)-2-benzylsulfanylcyclohexane-1-carboxylate
CID 11651860
2-[(3-methylphenyl)methylsulfanyl]cyclohexane-1-carboxylic acid
CID 63098103
trans-(1R,2R)-2-benzylsulfanylcyclopentan-1-ol
CID 14194460
cyclopropylsulfanylmethylbenzene
CID 12820210
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]sulfanylmethylbenzene
CID 100954560
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
2-benzylsulfanylcyclohexane-1-carbonitrile
CID 43292997
(3S,4R,6S)-4-benzylsulfanyl-6-(4-chlorophenyl)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 16656578
2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996050
4-ethyl-2-(furan-2-ylmethylsulfanyl)cyclohexane-1-carboxylic acid
CID 63098068
(1R)-2-(2-phenylethyl)cyclopropane-1-carboxylic acid
CID 67182121

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-benzylsulfanylcyclobutane-1-carboxylic acid (CID 80997003) is 2-benzylsulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-benzylsulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-benzylsulfanylcyclobutane-1-carboxylic acid is O=C(O)C1CCC1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanylcyclobutane-1-carboxylic acid?
The InChIKey is WMIGXOCCCLJGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c13-12(14)10-6-7-11(10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14).
What are the key properties of 2-benzylsulfanylcyclobutane-1-carboxylic acid?
2-benzylsulfanylcyclobutane-1-carboxylic acid has a molecular weight of 222.31 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80997003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).