2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol

C15H25F2NO2S2 — CID 153376281

IUPAC2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
SMILESCC.CCCS.CCCSNc1c(F)ccc(C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2S.C3H8S.C2H6/c1-2-5-16-13-9-7(11)4-3-6(8(9)12)10(14)15;1-2-3-4;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);4H,2-3H2,1H3;1-2H3
InChIKeyUVVQTTJWOOFJAY-UHFFFAOYSA-N
MW353.50 g/mol
LogP5.49
Rot. Bonds6

About 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol

2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol (PubChem CID 153376281) has the molecular formula C15H25F2NO2S2 and a molecular weight of 353.50 g/mol. Its IUPAC name is 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol.

Molecular Properties

Compound Name2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
PubChem CID153376281
Molecular FormulaC15H25F2NO2S2
Molecular Weight353.50 g/mol
Exact Mass353.13
IUPAC Name2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol
SMILESCC.CCCS.CCCSNc1c(F)ccc(C(=O)O)c1F
InChIInChI=1S/C10H11F2NO2S.C3H8S.C2H6/c1-2-5-16-13-9-7(11)4-3-6(8(9)12)10(14)15;1-2-3-4;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);4H,2-3H2,1H3;1-2H3
InChIKeyUVVQTTJWOOFJAY-UHFFFAOYSA-N
XLogP5.49
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.50
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,5-difluoro-3-(propylsulfanylamino)benzoic acid
CID 143918429
[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 169229407
6-chloro-2-fluoro-3-(propylsulfanylamino)benzoic acid;ethane
CID 143384163
2,6-difluoro-3-(propylsulfanylamino)benzoyl chloride
CID 153394408
[5-(4-tert-butylphenyl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-[2,4-difluoro-3-(propylsulfanylamino)phenyl]methanone
CID 155591824
3-fluoro-2-propylsulfanylpyridine-4-carboxylic acid
CID 105382776
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
N-[3-(2-bromoacetyl)-2,6-difluorophenyl]acetamide
CID 138485782
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2,4-difluoro-3-trimethylsilylbenzoic acid
CID 11579522
2-bromo-4-butylsulfanyl-3-fluorobenzoic acid
CID 107540838
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
CID 174776261

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol?
The IUPAC name of 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol (CID 153376281) is 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol.
What is the SMILES notation for 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol?
The canonical SMILES for 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol is CC.CCCS.CCCSNc1c(F)ccc(C(=O)O)c1F.
What is the InChIKey of 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol?
The InChIKey is UVVQTTJWOOFJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2S.C3H8S.C2H6/c1-2-5-16-13-9-7(11)4-3-6(8(9)12)10(14)15;1-2-3-4;1-2/h3-4,13H,2,5H2,1H3,(H,14,15);4H,2-3H2,1H3;1-2H3.
What are the key properties of 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol?
2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol has a molecular weight of 353.50 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(propylsulfanylamino)benzoic acid;ethane;propane-1-thiol is sourced from PubChem (CID 153376281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).