4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one

C18H15FO2S — CID 4819967

IUPAC4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ccccc3F)c2cc1C
InChIInChI=1S/C18H15FO2S/c1-11-7-14-13(9-18(20)21-16(14)8-12(11)2)10-22-17-6-4-3-5-15(17)19/h3-9H,10H2,1-2H3
InChIKeyRXLVCVRGVWZMMK-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.84
Rot. Bonds3

About 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one

4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one (PubChem CID 4819967) has the molecular formula C18H15FO2S and a molecular weight of 314.38 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
PubChem CID4819967
Molecular FormulaC18H15FO2S
Molecular Weight314.38 g/mol
Exact Mass314.08
IUPAC Name4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSc3ccccc3F)c2cc1C
InChIInChI=1S/C18H15FO2S/c1-11-7-14-13(9-18(20)21-16(14)8-12(11)2)10-22-17-6-4-3-5-15(17)19/h3-9H,10H2,1-2H3
InChIKeyRXLVCVRGVWZMMK-UHFFFAOYSA-N
XLogP4.84
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-fluorophenyl)sulfanylmethyl]-7-methylchromen-2-one
CID 2591592
6,7-dimethyl-4-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7815216
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
4-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 7420215
6,7-dimethyl-4-[[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylmethyl]chromen-2-one
CID 7224556
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
4-[[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 40518431
6-chloro-4-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 7398486
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one (CID 4819967) is 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CSc3ccccc3F)c2cc1C.
What is the InChIKey of 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
The InChIKey is RXLVCVRGVWZMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FO2S/c1-11-7-14-13(9-18(20)21-16(14)8-12(11)2)10-22-17-6-4-3-5-15(17)19/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one?
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 4819967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).