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

C11H12O2S — CID 117033537

IUPAC2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCc1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C11H12O2S/c1-7-2-4-8(5-3-7)14-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
InChIKeyVTPJFDKTJWWQFI-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.56
Rot. Bonds3

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

2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 117033537) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID117033537
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Name2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCc1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C11H12O2S/c1-7-2-4-8(5-3-7)14-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
InChIKeyVTPJFDKTJWWQFI-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid (CID 117033537) is 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid is Cc1ccc(SC2CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is VTPJFDKTJWWQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-7-2-4-8(5-3-7)14-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13).
What are the key properties of 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid?
2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 208.28 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 117033537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).