methyl 3-phenylthiirane-2-carboxylate

C10H10O2S — CID 175667844

IUPACmethyl 3-phenylthiirane-2-carboxylate
SMILESCOC(=O)C1SC1c1ccccc1
InChIInChI=1S/C10H10O2S/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3
InChIKeyGIPZBJJWCAIKGH-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.02
Rot. Bonds2

About methyl 3-phenylthiirane-2-carboxylate

methyl 3-phenylthiirane-2-carboxylate (PubChem CID 175667844) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is methyl 3-phenylthiirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenylthiirane-2-carboxylate
PubChem CID175667844
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namemethyl 3-phenylthiirane-2-carboxylate
SMILESCOC(=O)C1SC1c1ccccc1
InChIInChI=1S/C10H10O2S/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3
InChIKeyGIPZBJJWCAIKGH-UHFFFAOYSA-N
XLogP2.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.02
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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Related Compounds

dimethyl (2S,3S,4R,5S)-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 101203348
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl 3-phenylpyrrolidine-2-carboxylate
CID 18663579
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
dimethyl (7Z)-5-phenyl-2,3,5,6-tetrahydro-1,4-dithiocine-6,8-dicarboxylate
CID 101473324
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
methyl 1,3-benzodithiole-2-carboxylate
CID 11020212

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylthiirane-2-carboxylate?
The IUPAC name of methyl 3-phenylthiirane-2-carboxylate (CID 175667844) is methyl 3-phenylthiirane-2-carboxylate.
What is the SMILES notation for methyl 3-phenylthiirane-2-carboxylate?
The canonical SMILES for methyl 3-phenylthiirane-2-carboxylate is COC(=O)C1SC1c1ccccc1.
What is the InChIKey of methyl 3-phenylthiirane-2-carboxylate?
The InChIKey is GIPZBJJWCAIKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2S/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3.
What are the key properties of methyl 3-phenylthiirane-2-carboxylate?
methyl 3-phenylthiirane-2-carboxylate has a molecular weight of 194.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylthiirane-2-carboxylate is sourced from PubChem (CID 175667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).