[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone

C13H10O2S — CID 102037295

IUPAC[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H10O2S/c14-11(10-6-7-16-8-10)13-12(15-13)9-4-2-1-3-5-9/h1-8,12-13H/t12-,13-/m1/s1
InChIKeyROQYJBKGFQTVNA-CHWSQXEVSA-N
MW230.29 g/mol
LogP3.07
Rot. Bonds3

About [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone

[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone (PubChem CID 102037295) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone
PubChem CID102037295
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)[C@H]1O[C@@H]1c1ccccc1
InChIInChI=1S/C13H10O2S/c14-11(10-6-7-16-8-10)13-12(15-13)9-4-2-1-3-5-9/h1-8,12-13H/t12-,13-/m1/s1
InChIKeyROQYJBKGFQTVNA-CHWSQXEVSA-N
XLogP3.07
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone (CID 102037295) is [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)[C@H]1O[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone?
The InChIKey is ROQYJBKGFQTVNA-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H10O2S/c14-11(10-6-7-16-8-10)13-12(15-13)9-4-2-1-3-5-9/h1-8,12-13H/t12-,13-/m1/s1.
What are the key properties of [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone?
[(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone has a molecular weight of 230.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-phenyloxiran-2-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 102037295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).