4-[3-(dimethylamino)propylsulfinyl]benzoic acid

C12H17NO3S — CID 114526375

IUPAC4-[3-(dimethylamino)propylsulfinyl]benzoic acid
SMILESCN(C)CCCS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-13(2)8-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyIKEDBIJEXNEBTN-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.44
Rot. Bonds6

About 4-[3-(dimethylamino)propylsulfinyl]benzoic acid

4-[3-(dimethylamino)propylsulfinyl]benzoic acid (PubChem CID 114526375) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propylsulfinyl]benzoic acid
PubChem CID114526375
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name4-[3-(dimethylamino)propylsulfinyl]benzoic acid
SMILESCN(C)CCCS(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO3S/c1-13(2)8-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyIKEDBIJEXNEBTN-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
2-(benzenesulfinyl)-N,N-dimethylethanamine;hydrochloride
CID 21391051
4-[3-(dimethylamino)propyl-methylamino]benzoic acid
CID 63695251
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
4-(3,4-dimethylphenyl)sulfinyl-N,N-dimethylbutan-1-amine
CID 19779523
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
benzoic acid;bis(N,N-dimethyldodecan-1-amine);hydrochloride
CID 175115715
4-[3-(dimethylamino)propyl-ethylsulfamoyl]benzoic acid
CID 102991760
zinc;benzoic acid;2-(dimethylamino)ethanol;dimethylaminomethanol
CID 59958821
6-(benzenesulfinyl)hexylsulfinylbenzene
CID 15525512
2-[4-[4-(dimethylamino)-4-oxobutyl]sulfinylphenyl]acetic acid
CID 64929572
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propylsulfinyl]benzoic acid?
The IUPAC name of 4-[3-(dimethylamino)propylsulfinyl]benzoic acid (CID 114526375) is 4-[3-(dimethylamino)propylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propylsulfinyl]benzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propylsulfinyl]benzoic acid is CN(C)CCCS(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(dimethylamino)propylsulfinyl]benzoic acid?
The InChIKey is IKEDBIJEXNEBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-13(2)8-3-9-17(16)11-6-4-10(5-7-11)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[3-(dimethylamino)propylsulfinyl]benzoic acid?
4-[3-(dimethylamino)propylsulfinyl]benzoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propylsulfinyl]benzoic acid is sourced from PubChem (CID 114526375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).