6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one

C16H11FO2S — CID 142831688

IUPAC6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccccc1Sc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C16H11FO2S/c1-10-4-2-3-5-14(10)20-15-9-16(18)19-13-7-6-11(17)8-12(13)15/h2-9H,1H3
InChIKeyIFJUPQQEERWLPX-UHFFFAOYSA-N
MW286.33 g/mol
LogP4.39
Rot. Bonds2

About 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one

6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one (PubChem CID 142831688) has the molecular formula C16H11FO2S and a molecular weight of 286.33 g/mol. Its IUPAC name is 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one
PubChem CID142831688
Molecular FormulaC16H11FO2S
Molecular Weight286.33 g/mol
Exact Mass286.05
IUPAC Name6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccccc1Sc1cc(=O)oc2ccc(F)cc12
InChIInChI=1S/C16H11FO2S/c1-10-4-2-3-5-14(10)20-15-9-16(18)19-13-7-6-11(17)8-12(13)15/h2-9H,1H3
InChIKeyIFJUPQQEERWLPX-UHFFFAOYSA-N
XLogP4.39
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 54.39
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 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one (CID 142831688) is 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one is Cc1ccccc1Sc1cc(=O)oc2ccc(F)cc12.
What is the InChIKey of 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one?
The InChIKey is IFJUPQQEERWLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO2S/c1-10-4-2-3-5-14(10)20-15-9-16(18)19-13-7-6-11(17)8-12(13)15/h2-9H,1H3.
What are the key properties of 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one?
6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(2-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 142831688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).