3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid

C10H13NO3S — CID 66126171

IUPAC3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1SCCCO
InChIInChI=1S/C10H13NO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5,11H2,(H,13,14)
InChIKeyIMNSUKXVBXLUDN-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.44
Rot. Bonds5

About 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid

3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid (PubChem CID 66126171) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
PubChem CID66126171
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)ccc1SCCCO
InChIInChI=1S/C10H13NO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5,11H2,(H,13,14)
InChIKeyIMNSUKXVBXLUDN-UHFFFAOYSA-N
XLogP1.44
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(3-hydroxypropylsulfanyl)benzoic acid
CID 66125982
3-amino-4-pentylsulfanylbenzamide
CID 107747782
4-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]benzoic acid
CID 61317623
3-amino-4-propylsulfanylbenzamide
CID 43448627
methyl 3-amino-4-pentylsulfanylbenzoate
CID 107752910
3-amino-4-phenylsulfanylbenzoic acid
CID 12590364
5-bromo-2-(3-hydroxypropylsulfanyl)benzoic acid
CID 114896275
3-amino-4-hydroxybenzoic acid
CID 161134080
3-amino-4-(4-aminophenyl)sulfanylbenzoic acid
CID 91880002
3-(2-amino-4-methoxycarbonylphenyl)sulfanylpropanoic acid
CID 145147902
4-amino-3-[2-(dimethylamino)ethylsulfanyl]benzoic acid
CID 82787063
3-amino-4-(2-methoxyethylsulfanyl)benzamide
CID 43448635

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid?
The IUPAC name of 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid (CID 66126171) is 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid.
What is the SMILES notation for 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid?
The canonical SMILES for 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid is Nc1cc(C(=O)O)ccc1SCCCO.
What is the InChIKey of 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid?
The InChIKey is IMNSUKXVBXLUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c11-8-6-7(10(13)14)2-3-9(8)15-5-1-4-12/h2-3,6,12H,1,4-5,11H2,(H,13,14).
What are the key properties of 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid?
3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-hydroxypropylsulfanyl)benzoic acid is sourced from PubChem (CID 66126171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).