1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C12H14O4S2 — CID 117461992

IUPAC1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCSc1cc(C2(C(=O)O)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H14O4S2/c1-17-9-7-8(12(5-6-12)11(13)14)3-4-10(9)18(2,15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBKPAVGCESVNAJI-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.93
Rot. Bonds4

About 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 117461992) has the molecular formula C12H14O4S2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID117461992
Molecular FormulaC12H14O4S2
Molecular Weight286.37 g/mol
Exact Mass286.03
IUPAC Name1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCSc1cc(C2(C(=O)O)CC2)ccc1S(C)(=O)=O
InChIInChI=1S/C12H14O4S2/c1-17-9-7-8(12(5-6-12)11(13)14)3-4-10(9)18(2,15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyBKPAVGCESVNAJI-UHFFFAOYSA-N
XLogP1.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 117461992) is 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is CSc1cc(C2(C(=O)O)CC2)ccc1S(C)(=O)=O.
What is the InChIKey of 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is BKPAVGCESVNAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S2/c1-17-9-7-8(12(5-6-12)11(13)14)3-4-10(9)18(2,15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 286.37 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanyl-4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117461992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).