5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid

C9H11NO3S — CID 137455023

IUPAC5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid
SMILESN[C@H](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)/t7-/m1/s1
InChIKeyPOSZBVSTHIESCZ-SSDOTTSWSA-N
MW213.26 g/mol
LogP1.02
Rot. Bonds3

About 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid

5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid (PubChem CID 137455023) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid
PubChem CID137455023
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid
SMILESN[C@H](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)/t7-/m1/s1
InChIKeyPOSZBVSTHIESCZ-SSDOTTSWSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid (CID 137455023) is 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid is N[C@H](CS)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid?
The InChIKey is POSZBVSTHIESCZ-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of 5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid?
5-[(1S)-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-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 137455023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).