3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one

C15H9ClO3S — CID 11580343

IUPAC3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one
SMILESO=c1c(-c2ccccc2Cl)c(S)oc2ccc(O)cc12
InChIInChI=1S/C15H9ClO3S/c16-11-4-2-1-3-9(11)13-14(18)10-7-8(17)5-6-12(10)19-15(13)20/h1-7,17,20H
InChIKeyWTWPHQJVVKMJMG-UHFFFAOYSA-N
MW304.75 g/mol
LogP4.11
Rot. Bonds1

About 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one

3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one (PubChem CID 11580343) has the molecular formula C15H9ClO3S and a molecular weight of 304.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one
PubChem CID11580343
Molecular FormulaC15H9ClO3S
Molecular Weight304.75 g/mol
Exact Mass304.00
IUPAC Name3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one
SMILESO=c1c(-c2ccccc2Cl)c(S)oc2ccc(O)cc12
InChIInChI=1S/C15H9ClO3S/c16-11-4-2-1-3-9(11)13-14(18)10-7-8(17)5-6-12(10)19-15(13)20/h1-7,17,20H
InChIKeyWTWPHQJVVKMJMG-UHFFFAOYSA-N
XLogP4.11
TPSA50.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one (CID 11580343) is 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one is O=c1c(-c2ccccc2Cl)c(S)oc2ccc(O)cc12.
What is the InChIKey of 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one?
The InChIKey is WTWPHQJVVKMJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO3S/c16-11-4-2-1-3-9(11)13-14(18)10-7-8(17)5-6-12(10)19-15(13)20/h1-7,17,20H.
What are the key properties of 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one?
3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one has a molecular weight of 304.75 g/mol, XLogP of 4.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-hydroxy-2-sulfanylchromen-4-one is sourced from PubChem (CID 11580343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).