(2S,3R)-2-benzyl-3-thiophen-2-yloxirane

C13H12OS — CID 134996090

IUPAC(2S,3R)-2-benzyl-3-thiophen-2-yloxirane
SMILESc1ccc(C[C@@H]2O[C@H]2c2cccs2)cc1
InChIInChI=1S/C13H12OS/c1-2-5-10(6-3-1)9-11-13(14-11)12-7-4-8-15-12/h1-8,11,13H,9H2/t11-,13+/m0/s1
InChIKeyYQOLBKBHDXVGJO-WCQYABFASA-N
MW216.31 g/mol
LogP3.43
Rot. Bonds3

About (2S,3R)-2-benzyl-3-thiophen-2-yloxirane

(2S,3R)-2-benzyl-3-thiophen-2-yloxirane (PubChem CID 134996090) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-thiophen-2-yloxirane.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-thiophen-2-yloxirane
PubChem CID134996090
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Name(2S,3R)-2-benzyl-3-thiophen-2-yloxirane
SMILESc1ccc(C[C@@H]2O[C@H]2c2cccs2)cc1
InChIInChI=1S/C13H12OS/c1-2-5-10(6-3-1)9-11-13(14-11)12-7-4-8-15-12/h1-8,11,13H,9H2/t11-,13+/m0/s1
InChIKeyYQOLBKBHDXVGJO-WCQYABFASA-N
XLogP3.43
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.43
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-benzyl-3-thiophen-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

2-benzyl-6-thiophen-2-yl-1,4-dioxane
CID 91313450
(3S,3aR,6aR)-2-benzyl-3-thiophen-2-yl-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 10447536
5-benzyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66104822
3-thiophen-2-yloxirane-2-carbonitrile
CID 130405464
(2S,4R,5S)-3,4-dimethyl-5-phenyl-2-thiophen-2-yl-1,3-oxazolidin-3-ium
CID 7074165
(2R,4R)-3-benzyl-4-phenyl-2-thiophen-2-yl-1,3-oxazolidine
CID 11782223
1,3-diphenyl-2-thiophen-2-ylimidazolidine
CID 830758
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
2,4,6-tribenzyl-1,3,5-trithiane
CID 15804274
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
5-benzyl-4-methyl-4-thiophen-2-ylpyrrolidin-2-one
CID 66103946
sodium 3-thiophen-2-yloxirane-2-carboxylate
CID 23697235

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-thiophen-2-yloxirane?
The IUPAC name of (2S,3R)-2-benzyl-3-thiophen-2-yloxirane (CID 134996090) is (2S,3R)-2-benzyl-3-thiophen-2-yloxirane.
What is the SMILES notation for (2S,3R)-2-benzyl-3-thiophen-2-yloxirane?
The canonical SMILES for (2S,3R)-2-benzyl-3-thiophen-2-yloxirane is c1ccc(C[C@@H]2O[C@H]2c2cccs2)cc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-thiophen-2-yloxirane?
The InChIKey is YQOLBKBHDXVGJO-WCQYABFASA-N. The full InChI is InChI=1S/C13H12OS/c1-2-5-10(6-3-1)9-11-13(14-11)12-7-4-8-15-12/h1-8,11,13H,9H2/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-2-benzyl-3-thiophen-2-yloxirane?
(2S,3R)-2-benzyl-3-thiophen-2-yloxirane has a molecular weight of 216.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-thiophen-2-yloxirane is sourced from PubChem (CID 134996090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).