[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate

C18H18O4S — CID 23241021

IUPAC[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)C[C@@]2(COC(=O)c3ccccc3)CO2)cc1
InChIInChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20)13-18(12-22-18)11-21-17(19)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-,23?/m1/s1
InChIKeyFDWGEPKDGMWPPG-FKSKYRLFSA-N
MW330.41 g/mol
LogP2.73
Rot. Bonds6

About [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate

[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate (PubChem CID 23241021) has the molecular formula C18H18O4S and a molecular weight of 330.41 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
PubChem CID23241021
Molecular FormulaC18H18O4S
Molecular Weight330.41 g/mol
Exact Mass330.09
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)C[C@@]2(COC(=O)c3ccccc3)CO2)cc1
InChIInChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20)13-18(12-22-18)11-21-17(19)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-,23?/m1/s1
InChIKeyFDWGEPKDGMWPPG-FKSKYRLFSA-N
XLogP2.73
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate 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 [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate (CID 23241021) is [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate is Cc1ccc(S(=O)C[C@@]2(COC(=O)c3ccccc3)CO2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate?
The InChIKey is FDWGEPKDGMWPPG-FKSKYRLFSA-N. The full InChI is InChI=1S/C18H18O4S/c1-14-7-9-16(10-8-14)23(20)13-18(12-22-18)11-21-17(19)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3/t18-,23?/m1/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate?
[(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfinylmethyl]oxiran-2-yl]methyl benzoate is sourced from PubChem (CID 23241021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).