4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one

C16H11ClO3S — CID 138993163

IUPAC4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2cccc(Cl)c2)c2ccc(O)cc2o1
InChIInChI=1S/C16H11ClO3S/c17-11-2-1-3-13(7-11)21-9-10-6-16(19)20-15-8-12(18)4-5-14(10)15/h1-8,18H,9H2
InChIKeyPQCAXWPFGOMYDS-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.44
Rot. Bonds3

About 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one

4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one (PubChem CID 138993163) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
PubChem CID138993163
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
SMILESO=c1cc(CSc2cccc(Cl)c2)c2ccc(O)cc2o1
InChIInChI=1S/C16H11ClO3S/c17-11-2-1-3-13(7-11)21-9-10-6-16(19)20-15-8-12(18)4-5-14(10)15/h1-8,18H,9H2
InChIKeyPQCAXWPFGOMYDS-UHFFFAOYSA-N
XLogP4.44
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one (CID 138993163) is 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one is O=c1cc(CSc2cccc(Cl)c2)c2ccc(O)cc2o1.
What is the InChIKey of 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one?
The InChIKey is PQCAXWPFGOMYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c17-11-2-1-3-13(7-11)21-9-10-6-16(19)20-15-8-12(18)4-5-14(10)15/h1-8,18H,9H2.
What are the key properties of 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one?
4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one has a molecular weight of 318.78 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 138993163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).