2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid

C13H19NO3S — CID 106305441

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCSCCCO)c1
InChIInChI=1S/C13H19NO3S/c1-10-3-4-11(13(16)17)12(9-10)14-5-8-18-7-2-6-15/h3-4,9,14-15H,2,5-8H2,1H3,(H,16,17)
InChIKeyBWZYMKDOTIAIFP-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.22
Rot. Bonds8

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid

2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid (PubChem CID 106305441) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
PubChem CID106305441
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(NCCSCCCO)c1
InChIInChI=1S/C13H19NO3S/c1-10-3-4-11(13(16)17)12(9-10)14-5-8-18-7-2-6-15/h3-4,9,14-15H,2,5-8H2,1H3,(H,16,17)
InChIKeyBWZYMKDOTIAIFP-UHFFFAOYSA-N
XLogP2.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307607
2-bromo-3-fluoro-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307601
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzonitrile
CID 106305976
2-(4-methoxybutylamino)-4-methylbenzoic acid
CID 62710496
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938
2-(4-hydroxypentylamino)-4-methylbenzoic acid
CID 106136495
4-methyl-2-(7-methyloctylamino)benzoic acid
CID 107815537
3-bromo-4-[2-(3-hydroxypropylsulfanyl)ethylamino]benzoic acid
CID 106307599
4-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzoic acid
CID 79356430
2-[2-(3-hydroxypropylsulfanyl)ethylamino]quinoline-3-carboxylic acid
CID 106307589
2-[2-(3-fluorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511362
2-(butylamino)-5-methylbenzoic acid
CID 18802498

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid (CID 106305441) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(NCCSCCCO)c1.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid?
The InChIKey is BWZYMKDOTIAIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10-3-4-11(13(16)17)12(9-10)14-5-8-18-7-2-6-15/h3-4,9,14-15H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]-4-methylbenzoic acid is sourced from PubChem (CID 106305441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).