7-methyl-3-(4-sulfanylphenyl)chromen-2-one

C16H12O2S — CID 90146912

IUPAC7-methyl-3-(4-sulfanylphenyl)chromen-2-one
SMILESCc1ccc2cc(-c3ccc(S)cc3)c(=O)oc2c1
InChIInChI=1S/C16H12O2S/c1-10-2-3-12-9-14(16(17)18-15(12)8-10)11-4-6-13(19)7-5-11/h2-9,19H,1H3
InChIKeyODOBHQRMFBOTRV-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.06
Rot. Bonds1

About 7-methyl-3-(4-sulfanylphenyl)chromen-2-one

7-methyl-3-(4-sulfanylphenyl)chromen-2-one (PubChem CID 90146912) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 7-methyl-3-(4-sulfanylphenyl)chromen-2-one.

Molecular Properties

Compound Name7-methyl-3-(4-sulfanylphenyl)chromen-2-one
PubChem CID90146912
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name7-methyl-3-(4-sulfanylphenyl)chromen-2-one
SMILESCc1ccc2cc(-c3ccc(S)cc3)c(=O)oc2c1
InChIInChI=1S/C16H12O2S/c1-10-2-3-12-9-14(16(17)18-15(12)8-10)11-4-6-13(19)7-5-11/h2-9,19H,1H3
InChIKeyODOBHQRMFBOTRV-UHFFFAOYSA-N
XLogP4.06
TPSA30.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(4-sulfanylphenyl)chromen-2-one?
The IUPAC name of 7-methyl-3-(4-sulfanylphenyl)chromen-2-one (CID 90146912) is 7-methyl-3-(4-sulfanylphenyl)chromen-2-one.
What is the SMILES notation for 7-methyl-3-(4-sulfanylphenyl)chromen-2-one?
The canonical SMILES for 7-methyl-3-(4-sulfanylphenyl)chromen-2-one is Cc1ccc2cc(-c3ccc(S)cc3)c(=O)oc2c1.
What is the InChIKey of 7-methyl-3-(4-sulfanylphenyl)chromen-2-one?
The InChIKey is ODOBHQRMFBOTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-10-2-3-12-9-14(16(17)18-15(12)8-10)11-4-6-13(19)7-5-11/h2-9,19H,1H3.
What are the key properties of 7-methyl-3-(4-sulfanylphenyl)chromen-2-one?
7-methyl-3-(4-sulfanylphenyl)chromen-2-one has a molecular weight of 268.34 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(4-sulfanylphenyl)chromen-2-one is sourced from PubChem (CID 90146912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).