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

C11H12O3S — CID 117033541

IUPAC2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-14-7-2-4-8(5-3-7)15-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
InChIKeyLJVCHULRSUSFST-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.26
Rot. Bonds4

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

2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 117033541) has the molecular formula C11H12O3S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID117033541
Molecular FormulaC11H12O3S
Molecular Weight224.28 g/mol
Exact Mass224.05
IUPAC Name2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(SC2CC2C(=O)O)cc1
InChIInChI=1S/C11H12O3S/c1-14-7-2-4-8(5-3-7)15-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13)
InChIKeyLJVCHULRSUSFST-UHFFFAOYSA-N
XLogP2.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid (CID 117033541) is 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid is COc1ccc(SC2CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is LJVCHULRSUSFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3S/c1-14-7-2-4-8(5-3-7)15-10-6-9(10)11(12)13/h2-5,9-10H,6H2,1H3,(H,12,13).
What are the key properties of 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid?
2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 224.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 117033541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).