2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid

C12H14O2S — CID 80997112

IUPAC2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccc(SC2CCC2C(=O)O)cc1
InChIInChI=1S/C12H14O2S/c1-8-2-4-9(5-3-8)15-11-7-6-10(11)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyWZOULSGXKGSIQW-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.95
Rot. Bonds3

About 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid

2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 80997112) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID80997112
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccc(SC2CCC2C(=O)O)cc1
InChIInChI=1S/C12H14O2S/c1-8-2-4-9(5-3-8)15-11-7-6-10(11)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)
InChIKeyWZOULSGXKGSIQW-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 80997112) is 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is Cc1ccc(SC2CCC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is WZOULSGXKGSIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8-2-4-9(5-3-8)15-11-7-6-10(11)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 222.31 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80997112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).