5-(4-methylsulfanylphenyl)-5-oxopentanoate

C12H13O3S- — CID 7009060

IUPAC5-(4-methylsulfanylphenyl)-5-oxopentanoate
SMILESCSc1ccc(C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C12H14O3S/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyYXVDDYAHAFDVIY-UHFFFAOYSA-M
MW237.30 g/mol
LogP1.51
Rot. Bonds6

About 5-(4-methylsulfanylphenyl)-5-oxopentanoate

5-(4-methylsulfanylphenyl)-5-oxopentanoate (PubChem CID 7009060) has the molecular formula C12H13O3S- and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)-5-oxopentanoate.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)-5-oxopentanoate
PubChem CID7009060
Molecular FormulaC12H13O3S-
Molecular Weight237.30 g/mol
Exact Mass237.06
IUPAC Name5-(4-methylsulfanylphenyl)-5-oxopentanoate
SMILESCSc1ccc(C(=O)CCCC(=O)[O-])cc1
InChIInChI=1S/C12H14O3S/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)/p-1
InChIKeyYXVDDYAHAFDVIY-UHFFFAOYSA-M
XLogP1.51
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-methylsulfanylphenyl)-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The IUPAC name of 5-(4-methylsulfanylphenyl)-5-oxopentanoate (CID 7009060) is 5-(4-methylsulfanylphenyl)-5-oxopentanoate.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The canonical SMILES for 5-(4-methylsulfanylphenyl)-5-oxopentanoate is CSc1ccc(C(=O)CCCC(=O)[O-])cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)-5-oxopentanoate?
The InChIKey is YXVDDYAHAFDVIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O3S/c1-16-10-7-5-9(6-8-10)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)/p-1.
What are the key properties of 5-(4-methylsulfanylphenyl)-5-oxopentanoate?
5-(4-methylsulfanylphenyl)-5-oxopentanoate has a molecular weight of 237.30 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)-5-oxopentanoate is sourced from PubChem (CID 7009060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).