(2-amino-1-sulfanylethyl) 2-hydroxybenzoate

C9H11NO3S — CID 140650856

IUPAC(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
SMILESNCC(S)OC(=O)c1ccccc1O
InChIInChI=1S/C9H11NO3S/c10-5-8(14)13-9(12)6-3-1-2-4-7(6)11/h1-4,8,11,14H,5,10H2
InChIKeyKXMHNWWUBRQKGC-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.76
Rot. Bonds3

About (2-amino-1-sulfanylethyl) 2-hydroxybenzoate

(2-amino-1-sulfanylethyl) 2-hydroxybenzoate (PubChem CID 140650856) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2-amino-1-sulfanylethyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
PubChem CID140650856
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2-amino-1-sulfanylethyl) 2-hydroxybenzoate
SMILESNCC(S)OC(=O)c1ccccc1O
InChIInChI=1S/C9H11NO3S/c10-5-8(14)13-9(12)6-3-1-2-4-7(6)11/h1-4,8,11,14H,5,10H2
InChIKeyKXMHNWWUBRQKGC-UHFFFAOYSA-N
XLogP0.76
TPSA72.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2-amino-1-sulfanylethyl) 2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dihydroxypropan-2-yl 2-hydroxybenzoate
CID 23654554
2-fluoroethyl 2-hydroxybenzoate
CID 158044446
amino 2-hydroxybenzoate
CID 12598418
1-phenylpropan-2-yl 2-hydroxybenzoate
CID 139897029
(2-hydroxybenzoyl)peroxycarbonyl 2-hydroxybenzenecarboperoxoate
CID 141348519
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
(1-amino-2-phenylpropyl) 2-hydroxybenzoate
CID 175312215
pent-1-en-3-yl 2-hydroxybenzoate
CID 11701252
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
2-chloroethyl 2-hydroxybenzoate
CID 13052757
[1-amino-4-(methylamino)-1,4-dioxobutan-2-yl] 2-hydroxybenzoate
CID 19981544

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-sulfanylethyl) 2-hydroxybenzoate?
The IUPAC name of (2-amino-1-sulfanylethyl) 2-hydroxybenzoate (CID 140650856) is (2-amino-1-sulfanylethyl) 2-hydroxybenzoate.
What is the SMILES notation for (2-amino-1-sulfanylethyl) 2-hydroxybenzoate?
The canonical SMILES for (2-amino-1-sulfanylethyl) 2-hydroxybenzoate is NCC(S)OC(=O)c1ccccc1O.
What is the InChIKey of (2-amino-1-sulfanylethyl) 2-hydroxybenzoate?
The InChIKey is KXMHNWWUBRQKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c10-5-8(14)13-9(12)6-3-1-2-4-7(6)11/h1-4,8,11,14H,5,10H2.
What are the key properties of (2-amino-1-sulfanylethyl) 2-hydroxybenzoate?
(2-amino-1-sulfanylethyl) 2-hydroxybenzoate has a molecular weight of 213.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-sulfanylethyl) 2-hydroxybenzoate is sourced from PubChem (CID 140650856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).