2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid

C11H14ClNO2S — CID 63963389

IUPAC2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
SMILESCSCCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-16-6-2-5-13-8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyITRVPBDBPMFGRX-UHFFFAOYSA-N
MW259.76 g/mol
LogP3.20
Rot. Bonds6

About 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid

2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid (PubChem CID 63963389) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
PubChem CID63963389
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Name2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid
SMILESCSCCCNc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C11H14ClNO2S/c1-16-6-2-5-13-8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15)
InChIKeyITRVPBDBPMFGRX-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylsulfanylpropylamino)-2-(trifluoromethyl)benzoic acid
CID 63963605
2-chloro-4-[3-(diethylamino)propylamino]benzoic acid
CID 55151863
2-chloro-4-(3-methylsulfanylpropylsulfamoyl)benzoic acid
CID 107090098
2-chloro-N-methyl-5-(4-methylsulfanylbutylamino)benzamide
CID 103087825
2-chloro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzoic acid
CID 62945606
4-(2-methylsulfanylethylamino)-2-(trifluoromethyl)benzoic acid
CID 63962749
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
3-chloro-6-(3-methylsulfanylpropylamino)pyridine-2-carboxylic acid
CID 63958515
3-chloro-4-(difluoromethoxy)-N-(3-methylsulfanylpropyl)aniline
CID 28622690
2-chloro-4-(prop-2-enylamino)benzoic acid
CID 62945583
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid?
The IUPAC name of 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid (CID 63963389) is 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid?
The canonical SMILES for 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid is CSCCCNc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid?
The InChIKey is ITRVPBDBPMFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-16-6-2-5-13-8-3-4-9(11(14)15)10(12)7-8/h3-4,7,13H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid?
2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid has a molecular weight of 259.76 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methylsulfanylpropylamino)benzoic acid is sourced from PubChem (CID 63963389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).