(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane

C12H16O2S — CID 10656772

IUPAC(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
SMILESCc1ccc([S@](=O)[C@@H]2O[C@@H]2C(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-8(2)11-12(14-11)15(13)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3/t11-,12+,15+/m1/s1
InChIKeyZXQMPDQUNUYDHU-XUJVJEKNSA-N
MW224.32 g/mol
LogP2.48
Rot. Bonds3

About (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane

(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane (PubChem CID 10656772) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane.

Molecular Properties

Compound Name(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
PubChem CID10656772
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane
SMILESCc1ccc([S@](=O)[C@@H]2O[C@@H]2C(C)C)cc1
InChIInChI=1S/C12H16O2S/c1-8(2)11-12(14-11)15(13)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3/t11-,12+,15+/m1/s1
InChIKeyZXQMPDQUNUYDHU-XUJVJEKNSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,4S,5R)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-4-(4-methylphenyl)sulfinyl-3,6-dioxabicyclo[3.1.0]hexane
CID 15946987
1-methyl-4-[(S)-[(2S)-1-[(S)-(4-methylphenyl)sulfinyl]-2-propan-2-ylcyclopropyl]sulfinyl]benzene
CID 25067988
2-(4-methylphenyl)-3-propan-2-yloxirane
CID 147832404
tert-butyl-[[(2R,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]methoxy]-diphenylsilane
CID 10863309
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(1R)-1-[(2S,3S)-3-(benzenesulfinyl)oxiran-2-yl]butoxy]-tert-butyl-dimethylsilane
CID 101252175
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
2-methyl-3-(4-methylphenyl)sulfinylcyclopentan-1-one
CID 64909174
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
CID 10918960
(1S,2R,3R,4R)-3-[(R)-(4-methylphenyl)sulfinyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 10706419
(R)-4-methylbenzenesulfinyl chloride
CID 98048897

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane?
The IUPAC name of (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane (CID 10656772) is (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane.
What is the SMILES notation for (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane?
The canonical SMILES for (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane is Cc1ccc([S@](=O)[C@@H]2O[C@@H]2C(C)C)cc1.
What is the InChIKey of (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane?
The InChIKey is ZXQMPDQUNUYDHU-XUJVJEKNSA-N. The full InChI is InChI=1S/C12H16O2S/c1-8(2)11-12(14-11)15(13)10-6-4-9(3)5-7-10/h4-8,11-12H,1-3H3/t11-,12+,15+/m1/s1.
What are the key properties of (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane?
(2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane has a molecular weight of 224.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(S)-(4-methylphenyl)sulfinyl]-3-propan-2-yloxirane is sourced from PubChem (CID 10656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).