(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone

C17H12O2S — CID 101441651

IUPAC(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone
SMILESO=C(/C=C1/OC(c2ccccc2)=CS1)c1ccccc1
InChIInChI=1S/C17H12O2S/c18-15(13-7-3-1-4-8-13)11-17-19-16(12-20-17)14-9-5-2-6-10-14/h1-12H/b17-11-
InChIKeyIPBFYSRBMJOMSP-BOPFTXTBSA-N
MW280.35 g/mol
LogP4.47
Rot. Bonds3

About (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone

(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone (PubChem CID 101441651) has the molecular formula C17H12O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone.

Molecular Properties

Compound Name(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone
PubChem CID101441651
Molecular FormulaC17H12O2S
Molecular Weight280.35 g/mol
Exact Mass280.06
IUPAC Name(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone
SMILESO=C(/C=C1/OC(c2ccccc2)=CS1)c1ccccc1
InChIInChI=1S/C17H12O2S/c18-15(13-7-3-1-4-8-13)11-17-19-16(12-20-17)14-9-5-2-6-10-14/h1-12H/b17-11-
InChIKeyIPBFYSRBMJOMSP-BOPFTXTBSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone?
The IUPAC name of (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone (CID 101441651) is (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone.
What is the SMILES notation for (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone?
The canonical SMILES for (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone is O=C(/C=C1/OC(c2ccccc2)=CS1)c1ccccc1.
What is the InChIKey of (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone?
The InChIKey is IPBFYSRBMJOMSP-BOPFTXTBSA-N. The full InChI is InChI=1S/C17H12O2S/c18-15(13-7-3-1-4-8-13)11-17-19-16(12-20-17)14-9-5-2-6-10-14/h1-12H/b17-11-.
What are the key properties of (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone?
(2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone has a molecular weight of 280.35 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-phenyl-2-(5-phenyl-1,3-oxathiol-2-ylidene)ethanone is sourced from PubChem (CID 101441651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).