4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one

C23H16ClFO2S2 — CID 3013129

IUPAC4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(Sc3ccc(F)cc3Cl)c3ccccc3oc2=O)cc1C
InChIInChI=1S/C23H16ClFO2S2/c1-13-7-9-16(11-14(13)2)28-22-21(29-20-10-8-15(25)12-18(20)24)17-5-3-4-6-19(17)27-23(22)26/h3-12H,1-2H3
InChIKeyKOPJJVIEDZIZRM-UHFFFAOYSA-N
MW442.96 g/mol
LogP7.50
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one

4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one (PubChem CID 3013129) has the molecular formula C23H16ClFO2S2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one
PubChem CID3013129
Molecular FormulaC23H16ClFO2S2
Molecular Weight442.96 g/mol
Exact Mass442.03
IUPAC Name4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(Sc3ccc(F)cc3Cl)c3ccccc3oc2=O)cc1C
InChIInChI=1S/C23H16ClFO2S2/c1-13-7-9-16(11-14(13)2)28-22-21(29-20-10-8-15(25)12-18(20)24)17-5-3-4-6-19(17)27-23(22)26/h3-12H,1-2H3
InChIKeyKOPJJVIEDZIZRM-UHFFFAOYSA-N
XLogP7.50
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.96
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)-7-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenylthio)-2H-chromen-2-one
CID 44410711
4-(2-Chloro-4-fluoro-phenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013130
4-(2-Chloro-4-fluoro-phenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013133
4-(2,6-Dichlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013125
4-(2,5-Dichlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013135
4-(2-Chlorophenyl)sulfanyl-6-fluoro-chromen-2-one
CID 3013136
4-(3-Chlorophenyl)sulfanyl-3-(3,5-dimethylphenyl)sulfanyl-chromen-2-one
CID 3013127
[2-[2-chloro-6-[(S)-(4-methylphenyl)sulfinyl]phenyl]-3-fluorophenyl] acetate
CID 135027568
4-(4-Fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
CID 23370162
4-(2-Chloro-6-methylphenyl)sulfanyl-6-fluorochromen-2-one
CID 58763445
4-(2-Chloro-5-methylphenyl)sulfanyl-6-fluorochromen-2-one
CID 60063440
[4-Chloro-2-[4-(4-fluorophenyl)sulfonyl-2-methylphenyl]phenyl] acetate
CID 68435683

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one (CID 3013129) is 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one is Cc1ccc(Sc2c(Sc3ccc(F)cc3Cl)c3ccccc3oc2=O)cc1C.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one?
The InChIKey is KOPJJVIEDZIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFO2S2/c1-13-7-9-16(11-14(13)2)28-22-21(29-20-10-8-15(25)12-18(20)24)17-5-3-4-6-19(17)27-23(22)26/h3-12H,1-2H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one?
4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one has a molecular weight of 442.96 g/mol, XLogP of 7.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)sulfanyl-3-(3,4-dimethylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 3013129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).