3-phenylsulfanylchromen-2-one

C15H10O2S — CID 620321

IUPAC3-phenylsulfanylchromen-2-one
SMILESO=c1oc2ccccc2cc1Sc1ccccc1
InChIInChI=1S/C15H10O2S/c16-15-14(18-12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-15/h1-10H
InChIKeyPVAOVQZZYZNKQP-UHFFFAOYSA-N
MW254.31 g/mol
LogP3.94
Rot. Bonds2

About 3-phenylsulfanylchromen-2-one

3-phenylsulfanylchromen-2-one (PubChem CID 620321) has the molecular formula C15H10O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-phenylsulfanylchromen-2-one.

Molecular Properties

Compound Name3-phenylsulfanylchromen-2-one
PubChem CID620321
Molecular FormulaC15H10O2S
Molecular Weight254.31 g/mol
Exact Mass254.04
IUPAC Name3-phenylsulfanylchromen-2-one
SMILESO=c1oc2ccccc2cc1Sc1ccccc1
InChIInChI=1S/C15H10O2S/c16-15-14(18-12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-15/h1-10H
InChIKeyPVAOVQZZYZNKQP-UHFFFAOYSA-N
XLogP3.94
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylchromen-2-one?
The IUPAC name of 3-phenylsulfanylchromen-2-one (CID 620321) is 3-phenylsulfanylchromen-2-one.
What is the SMILES notation for 3-phenylsulfanylchromen-2-one?
The canonical SMILES for 3-phenylsulfanylchromen-2-one is O=c1oc2ccccc2cc1Sc1ccccc1.
What is the InChIKey of 3-phenylsulfanylchromen-2-one?
The InChIKey is PVAOVQZZYZNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O2S/c16-15-14(18-12-7-2-1-3-8-12)10-11-6-4-5-9-13(11)17-15/h1-10H.
What are the key properties of 3-phenylsulfanylchromen-2-one?
3-phenylsulfanylchromen-2-one has a molecular weight of 254.31 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylchromen-2-one is sourced from PubChem (CID 620321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).