2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride

C10H10ClF2NOS — CID 153394408

IUPAC2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
SMILESCCCSNc1ccc(F)c(C(=O)Cl)c1F
InChIInChI=1S/C10H10ClF2NOS/c1-2-5-16-14-7-4-3-6(12)8(9(7)13)10(11)15/h3-4,14H,2,5H2,1H3
InChIKeyUMAQEVQCZFBTIO-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.81
Rot. Bonds5

About 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride

2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride (PubChem CID 153394408) has the molecular formula C10H10ClF2NOS and a molecular weight of 265.71 g/mol. Its IUPAC name is 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride.

Molecular Properties

Compound Name2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
PubChem CID153394408
Molecular FormulaC10H10ClF2NOS
Molecular Weight265.71 g/mol
Exact Mass265.01
IUPAC Name2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
SMILESCCCSNc1ccc(F)c(C(=O)Cl)c1F
InChIInChI=1S/C10H10ClF2NOS/c1-2-5-16-14-7-4-3-6(12)8(9(7)13)10(11)15/h3-4,14H,2,5H2,1H3
InChIKeyUMAQEVQCZFBTIO-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
N'-amino-4-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]-2-(methylamino)-1H-pyrrole-3-carboximidamide
CID 137067759
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[5-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 144848017
2-fluoro-3-methyl-N-propylsulfanylaniline
CID 169218340
2,6-difluoro-3-(2,2,2-trifluoroethylsulfanylamino)benzoic acid
CID 162557674
2,6-difluoro-3-(propylsulfonylmethyl)benzoyl chloride
CID 158138968
[2,6-difluoro-3-(propylsulfanylamino)phenyl]-[4-(oxetan-3-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 126731433
[5-(4-chlorophenyl)-3-[2,6-difluoro-3-(propylsulfanylamino)benzoyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl carbonate
CID 144584183
2,5-difluoro-3-(propylsulfanylamino)benzoic acid
CID 143918429
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126
[5-(2-chloro-4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,6-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 142402685
2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
CID 153376281

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride?
The IUPAC name of 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride (CID 153394408) is 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride.
What is the SMILES notation for 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride?
The canonical SMILES for 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride is CCCSNc1ccc(F)c(C(=O)Cl)c1F.
What is the InChIKey of 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride?
The InChIKey is UMAQEVQCZFBTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF2NOS/c1-2-5-16-14-7-4-3-6(12)8(9(7)13)10(11)15/h3-4,14H,2,5H2,1H3.
What are the key properties of 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride?
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride has a molecular weight of 265.71 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride is sourced from PubChem (CID 153394408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).