6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one

C16H11ClO3S — CID 135033771

IUPAC6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(O)c3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C16H11ClO3S/c1-9-2-5-11(6-3-9)21-15-14(18)12-8-10(17)4-7-13(12)20-16(15)19/h2-8,18H,1H3
InChIKeyMDIMELJERAGNIE-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.61
Rot. Bonds2

About 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one

6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one (PubChem CID 135033771) has the molecular formula C16H11ClO3S and a molecular weight of 318.78 g/mol. Its IUPAC name is 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one
PubChem CID135033771
Molecular FormulaC16H11ClO3S
Molecular Weight318.78 g/mol
Exact Mass318.01
IUPAC Name6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(O)c3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C16H11ClO3S/c1-9-2-5-11(6-3-9)21-15-14(18)12-8-10(17)4-7-13(12)20-16(15)19/h2-8,18H,1H3
InChIKeyMDIMELJERAGNIE-UHFFFAOYSA-N
XLogP4.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.61
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 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one (CID 135033771) is 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one is Cc1ccc(Sc2c(O)c3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one?
The InChIKey is MDIMELJERAGNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3S/c1-9-2-5-11(6-3-9)21-15-14(18)12-8-10(17)4-7-13(12)20-16(15)19/h2-8,18H,1H3.
What are the key properties of 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one?
6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one has a molecular weight of 318.78 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-hydroxy-3-(4-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 135033771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).