3-(4-methylsulfanylphenyl)chromen-2-one

C16H12O2S — CID 86573040

IUPAC3-(4-methylsulfanylphenyl)chromen-2-one
SMILESCSc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O2S/c1-19-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-16(14)17/h2-10H,1H3
InChIKeyBKHZPXNOUNYGBW-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.18
Rot. Bonds2

About 3-(4-methylsulfanylphenyl)chromen-2-one

3-(4-methylsulfanylphenyl)chromen-2-one (PubChem CID 86573040) has the molecular formula C16H12O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-(4-methylsulfanylphenyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-methylsulfanylphenyl)chromen-2-one
PubChem CID86573040
Molecular FormulaC16H12O2S
Molecular Weight268.34 g/mol
Exact Mass268.06
IUPAC Name3-(4-methylsulfanylphenyl)chromen-2-one
SMILESCSc1ccc(-c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C16H12O2S/c1-19-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-16(14)17/h2-10H,1H3
InChIKeyBKHZPXNOUNYGBW-UHFFFAOYSA-N
XLogP4.18
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.18
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-(4-methylsulfanylphenyl)chromen-2-one?
The IUPAC name of 3-(4-methylsulfanylphenyl)chromen-2-one (CID 86573040) is 3-(4-methylsulfanylphenyl)chromen-2-one.
What is the SMILES notation for 3-(4-methylsulfanylphenyl)chromen-2-one?
The canonical SMILES for 3-(4-methylsulfanylphenyl)chromen-2-one is CSc1ccc(-c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylphenyl)chromen-2-one?
The InChIKey is BKHZPXNOUNYGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O2S/c1-19-13-8-6-11(7-9-13)14-10-12-4-2-3-5-15(12)18-16(14)17/h2-10H,1H3.
What are the key properties of 3-(4-methylsulfanylphenyl)chromen-2-one?
3-(4-methylsulfanylphenyl)chromen-2-one has a molecular weight of 268.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylphenyl)chromen-2-one is sourced from PubChem (CID 86573040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).