5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid

C9H11NO3S — CID 142463282

IUPAC5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid
SMILESNC(CS)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3S/c10-7(4-14)5-1-2-8(11)6(3-5)9(12)13/h1-3,7,11,14H,4,10H2,(H,12,13)
InChIKeyPOSZBVSTHIESCZ-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.02
Rot. Bonds3

About 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid

5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid (PubChem CID 142463282) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid
PubChem CID142463282
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid
SMILESNC(CS)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C9H11NO3S/c10-7(4-14)5-1-2-8(11)6(3-5)9(12)13/h1-3,7,11,14H,4,10H2,(H,12,13)
InChIKeyPOSZBVSTHIESCZ-UHFFFAOYSA-N
XLogP1.02
TPSA83.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid
CID 137455023
5-[(1R)-1-aminopentyl]-2-hydroxybenzoic acid
CID 171211681
5-[(1R)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride
CID 171211673
5-[(1S)-1,5-diaminopentyl]-2-hydroxybenzoic acid;hydrochloride
CID 171231278
5-[(1R)-1-amino-3-methoxy-3-oxopropyl]-2-hydroxybenzoic acid;hydrochloride
CID 171250288
2-hydroxy-5-propan-2-ylbenzoic acid
CID 12540049
2-hydroxy-5-[(1S)-1-hydroxyethyl]benzoic acid
CID 131037950
5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid
CID 171270234
5-[(R)-amino(cyclohexyl)methyl]-2-hydroxybenzoic acid;hydrochloride
CID 171211702
2-hydroxy-5-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276012
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
CID 171243556

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid (CID 142463282) is 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid is NC(CS)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid?
The InChIKey is POSZBVSTHIESCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-7(4-14)5-1-2-8(11)6(3-5)9(12)13/h1-3,7,11,14H,4,10H2,(H,12,13).
What are the key properties of 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid?
5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 142463282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).