methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate

C14H12O3S — CID 134999358

IUPACmethyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccsc2)O[C@H]1c1ccccc1
InChIInChI=1S/C14H12O3S/c1-16-13(15)14(11-7-8-18-9-11)12(17-14)10-5-3-2-4-6-10/h2-9,12H,1H3/t12-,14-/m0/s1
InChIKeyHCSZDSSDXVYIHZ-JSGCOSHPSA-N
MW260.31 g/mol
LogP2.89
Rot. Bonds3

About methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate

methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate (PubChem CID 134999358) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate
PubChem CID134999358
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Namemethyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate
SMILESCOC(=O)[C@@]1(c2ccsc2)O[C@H]1c1ccccc1
InChIInChI=1S/C14H12O3S/c1-16-13(15)14(11-7-8-18-9-11)12(17-14)10-5-3-2-4-6-10/h2-9,12H,1H3/t12-,14-/m0/s1
InChIKeyHCSZDSSDXVYIHZ-JSGCOSHPSA-N
XLogP2.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate (CID 134999358) is methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate is COC(=O)[C@@]1(c2ccsc2)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate?
The InChIKey is HCSZDSSDXVYIHZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H12O3S/c1-16-13(15)14(11-7-8-18-9-11)12(17-14)10-5-3-2-4-6-10/h2-9,12H,1H3/t12-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate?
methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate has a molecular weight of 260.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-phenyl-2-thiophen-3-yloxirane-2-carboxylate is sourced from PubChem (CID 134999358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).