3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one

C17H15ClFNO2S — CID 12005207

IUPAC3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO2S/c1-16(2)17(18,23-20-12-9-7-11(19)8-10-12)15(21)13-5-3-4-6-14(13)22-16/h3-10,20H,1-2H3
InChIKeyFTDUVVUKCDVXBO-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.87
Rot. Bonds3

About 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one

3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one (PubChem CID 12005207) has the molecular formula C17H15ClFNO2S and a molecular weight of 351.83 g/mol. Its IUPAC name is 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one.

Molecular Properties

Compound Name3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one
PubChem CID12005207
Molecular FormulaC17H15ClFNO2S
Molecular Weight351.83 g/mol
Exact Mass351.05
IUPAC Name3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one
SMILESCC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1
InChIInChI=1S/C17H15ClFNO2S/c1-16(2)17(18,23-20-12-9-7-11(19)8-10-12)15(21)13-5-3-4-6-14(13)22-16/h3-10,20H,1-2H3
InChIKeyFTDUVVUKCDVXBO-UHFFFAOYSA-N
XLogP4.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(anilinothio)-3-chloro-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
CID 12005209
3-chloro-3-{[(3-methoxyphenyl)amino]thio}-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
CID 12005208
2-(4-Aminophenyl)-6-fluorochromen-4-one
CID 44590246
(E)-3-(4-Aminobenzylidene)chroman-4-one
CID 52937826
3-(4-Aminophenyl)-6-fluorochromen-4-one
CID 11565092
3-(4-Aminophenyl)-7-fluorochromen-4-one
CID 11572414
2-[(E)-2-(4-aminophenyl)vinyl]chromen-4-one
CID 6479062
2-(3-Amino-5-fluorophenyl)-6,8-difluoro-7-methylchromen-4-one
CID 49805835
2-[(4-aminophenoxy)methyl]-6-fluoro-2-methyl-3H-chromen-4-one
CID 15671145
6-amino-7-fluoro-2,2-dimethyl-3H-chromen-4-one
CID 21656104
2-(4-Amino-2,3-difluorophenyl)-3-fluorochromen-4-one
CID 22645699
7-[2-(Trifluoromethylsulfanylamino)phenyl]-2,3-dihydrochromen-4-one
CID 129194344

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one?
The IUPAC name of 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one (CID 12005207) is 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one.
What is the SMILES notation for 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one?
The canonical SMILES for 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one is CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1.
What is the InChIKey of 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one?
The InChIKey is FTDUVVUKCDVXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO2S/c1-16(2)17(18,23-20-12-9-7-11(19)8-10-12)15(21)13-5-3-4-6-14(13)22-16/h3-10,20H,1-2H3.
What are the key properties of 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one?
3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one has a molecular weight of 351.83 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(4-fluoroanilino)sulfanyl-2,2-dimethylchromen-4-one is sourced from PubChem (CID 12005207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).