5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid

C12H16ClNO2S — CID 63959825

IUPAC5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
SMILESCSCC(C)CNc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO2S/c1-8(7-17-2)6-14-11-4-3-9(13)5-10(11)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGTTYIOJCCRKCJG-UHFFFAOYSA-N
MW273.79 g/mol
LogP3.45
Rot. Bonds6

About 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid

5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid (PubChem CID 63959825) has the molecular formula C12H16ClNO2S and a molecular weight of 273.79 g/mol. Its IUPAC name is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
PubChem CID63959825
Molecular FormulaC12H16ClNO2S
Molecular Weight273.79 g/mol
Exact Mass273.06
IUPAC Name5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid
SMILESCSCC(C)CNc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C12H16ClNO2S/c1-8(7-17-2)6-14-11-4-3-9(13)5-10(11)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyGTTYIOJCCRKCJG-UHFFFAOYSA-N
XLogP3.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.79
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168640956
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 63967017
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]pyridine-4-carboxylic acid
CID 114919676
5-chloro-2-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83176856
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
5-methyl-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzenecarbothioamide
CID 107929014
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-methoxy-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]benzoic acid
CID 115412279
5-chloro-2-(5-hydroxypentylamino)benzoic acid
CID 107317969
5-chloro-2-(3-methylsulfanylpropylcarbamoylamino)benzoic acid
CID 63957725
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid (CID 63959825) is 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid is CSCC(C)CNc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid?
The InChIKey is GTTYIOJCCRKCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-8(7-17-2)6-14-11-4-3-9(13)5-10(11)12(15)16/h3-5,8,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid?
5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid has a molecular weight of 273.79 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2-methyl-3-methylsulfanylpropyl)amino]benzoic acid is sourced from PubChem (CID 63959825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).