6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane

C12H17ClFNO2S — CID 143384163

IUPAC6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
SMILESCC.CCCSNc1ccc(Cl)c(C(=O)O)c1F
InChIInChI=1S/C10H11ClFNO2S.C2H6/c1-2-5-16-13-7-4-3-6(11)8(9(7)12)10(14)15;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);1-2H3
InChIKeyRIOCAFFSWXVHDQ-UHFFFAOYSA-N
MW293.79 g/mol
LogP4.67
Rot. Bonds5

About 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane

6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane (PubChem CID 143384163) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane.

Molecular Properties

Compound Name6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
PubChem CID143384163
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
SMILESCC.CCCSNc1ccc(Cl)c(C(=O)O)c1F
InChIInChI=1S/C10H11ClFNO2S.C2H6/c1-2-5-16-13-7-4-3-6(11)8(9(7)12)10(14)15;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);1-2H3
InChIKeyRIOCAFFSWXVHDQ-UHFFFAOYSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
2,5-difluoro-3-(propylsulfanylamino)benzoic acid
CID 143918429
2-fluoro-3-methyl-N-propylsulfanylaniline
CID 169218340
2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
CID 162557674
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
CID 137067759
6-chloro-3-fluoro-2-methylbenzoic acid
CID 68752912
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
2,6-difluoro-3-(propylsulfinylamino)benzoic acid
CID 137483384
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
CID 144584183
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084
2,5-dichloro-3-fluoropyridine-4-carboxylic acid
CID 11009178

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane?
The IUPAC name of 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane (CID 143384163) is 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane.
What is the SMILES notation for 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane?
The canonical SMILES for 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane is CC.CCCSNc1ccc(Cl)c(C(=O)O)c1F.
What is the InChIKey of 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane?
The InChIKey is RIOCAFFSWXVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S.C2H6/c1-2-5-16-13-7-4-3-6(11)8(9(7)12)10(14)15;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);1-2H3.
What are the key properties of 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane?
6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane has a molecular weight of 293.79 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane is sourced from PubChem (CID 143384163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).