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

C12H14O2S — CID 80996671

IUPAC2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1SC1CCC1C(=O)O
InChIInChI=1S/C12H14O2S/c1-8-4-2-3-5-10(8)15-11-7-6-9(11)12(13)14/h2-5,9,11H,6-7H2,1H3,(H,13,14)
InChIKeyCMUPJHCDFVAZKA-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.95
Rot. Bonds3

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

2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 80996671) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID80996671
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1SC1CCC1C(=O)O
InChIInChI=1S/C12H14O2S/c1-8-4-2-3-5-10(8)15-11-7-6-9(11)12(13)14/h2-5,9,11H,6-7H2,1H3,(H,13,14)
InChIKeyCMUPJHCDFVAZKA-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-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 80996671) is 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is Cc1ccccc1SC1CCC1C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is CMUPJHCDFVAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-8-4-2-3-5-10(8)15-11-7-6-9(11)12(13)14/h2-5,9,11H,6-7H2,1H3,(H,13,14).
What are the key properties of 2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
2-(2-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-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).