5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid

C17H17F2NO2S — CID 25013559

IUPAC5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid
SMILESCN(C)CCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C17H17F2NO2S/c1-20(2)7-8-23-16-6-3-11(9-14(16)17(21)22)13-5-4-12(18)10-15(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyQFBWMAYUFAVMOR-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.98
Rot. Bonds6

About 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid

5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid (PubChem CID 25013559) has the molecular formula C17H17F2NO2S and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid
PubChem CID25013559
Molecular FormulaC17H17F2NO2S
Molecular Weight337.39 g/mol
Exact Mass337.09
IUPAC Name5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid
SMILESCN(C)CCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C17H17F2NO2S/c1-20(2)7-8-23-16-6-3-11(9-14(16)17(21)22)13-5-4-12(18)10-15(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)
InChIKeyQFBWMAYUFAVMOR-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4'-(Methylthio)(1,1'-biphenyl)-3-carboxylic acid
CID 2760067
2-Phenylthio-5-trifluoromethylbenzoic acid
CID 104231
6-(1-(4-Carboxyphenyl)-1E-propen-2-yl)-3,4-dihydro-4,4-dimethyl-2H-1-benzothiopyran
CID 6440217
4-[2-(4,4-Dimethyl-thiochroman-6-yl)-1-methyl-vinyl]-benzoic acid
CID 6450532
4-[(E)-2-(3,3-Dimethyl-2,3-dihydro-benzo[b]thiophen-5-yl)-propenyl]-benzoic acid
CID 14776682
4-[(Z)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoic acid
CID 14776672
4-[2-(4,4-Dimethyl-thiochroman-6-yl)-propenyl]-benzoic acid
CID 18507967
4-[(Z)-3,3,3-trifluoro-2-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)prop-1-enyl]benzoic acid
CID 14776667
4-[(Z)-1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-en-2-yl]benzoic acid
CID 44321951
Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3071783
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3072519
Dibenzo(b,e)thiepin-9-carboxylic acid, 6,11-dihydro-11-(3-(dimethylamino)propylidene)-, hydrochloride
CID 6448456

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The IUPAC name of 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid (CID 25013559) is 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The canonical SMILES for 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid is CN(C)CCSc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
The InChIKey is QFBWMAYUFAVMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO2S/c1-20(2)7-8-23-16-6-3-11(9-14(16)17(21)22)13-5-4-12(18)10-15(13)19/h3-6,9-10H,7-8H2,1-2H3,(H,21,22).
What are the key properties of 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid?
5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid has a molecular weight of 337.39 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-2-[2-(dimethylamino)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 25013559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).