4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid

C12H15F2NO2S — CID 113499160

IUPAC4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
SMILESCCSCC(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyGOQQQJXUSYXAIE-UHFFFAOYSA-N
MW275.32 g/mol
LogP3.22
Rot. Bonds6

About 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid

4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid (PubChem CID 113499160) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
PubChem CID113499160
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Name4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid
SMILESCCSCC(C)Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C12H15F2NO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17)
InChIKeyGOQQQJXUSYXAIE-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-(1-ethylsulfanylpropan-2-ylamino)-4-methoxybenzoic acid
CID 113499352
5-amino-4-(1-ethylsulfanylpropan-2-ylamino)-2-fluorobenzoic acid
CID 113498932
4-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-2,3-difluorobenzoic acid
CID 79838478
4-[(1-ethoxy-1-oxopropan-2-yl)amino]-2,3-difluorobenzoic acid
CID 79837706
2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
CID 113477703
2,3-difluoro-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 106162159
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzoic acid
CID 79835082
2,3-difluoro-4-(pent-1-yn-3-ylamino)benzoic acid
CID 106231239
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid (CID 113499160) is 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid is CCSCC(C)Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid?
The InChIKey is GOQQQJXUSYXAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-3-18-6-7(2)15-9-5-4-8(12(16)17)10(13)11(9)14/h4-5,7,15H,3,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid?
4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid has a molecular weight of 275.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfanylpropan-2-ylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 113499160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).