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

C13H16O2S — CID 66053230

IUPAC3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1SC1(C(=O)O)CC(C)C1
InChIInChI=1S/C13H16O2S/c1-9-7-13(8-9,12(14)15)16-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyWPIUXBIFNMSZKZ-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.34
Rot. Bonds3

About 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid

3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 66053230) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID66053230
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCc1ccccc1SC1(C(=O)O)CC(C)C1
InChIInChI=1S/C13H16O2S/c1-9-7-13(8-9,12(14)15)16-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3,(H,14,15)
InChIKeyWPIUXBIFNMSZKZ-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 66053230) is 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is Cc1ccccc1SC1(C(=O)O)CC(C)C1.
What is the InChIKey of 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is WPIUXBIFNMSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-9-7-13(8-9,12(14)15)16-11-6-4-3-5-10(11)2/h3-6,9H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66053230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).