2-sulfanylethyl 1H-imidazole-2-carboxylate

C6H8N2O2S — CID 168757936

IUPAC2-sulfanylethyl 1H-imidazole-2-carboxylate
SMILESO=C(OCCS)c1ncc[nH]1
InChIInChI=1S/C6H8N2O2S/c9-6(10-3-4-11)5-7-1-2-8-5/h1-2,11H,3-4H2,(H,7,8)
InChIKeyVMBBBWQSRAGGMA-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.50
Rot. Bonds3

About 2-sulfanylethyl 1H-imidazole-2-carboxylate

2-sulfanylethyl 1H-imidazole-2-carboxylate (PubChem CID 168757936) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-sulfanylethyl 1H-imidazole-2-carboxylate.

Molecular Properties

Compound Name2-sulfanylethyl 1H-imidazole-2-carboxylate
PubChem CID168757936
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-sulfanylethyl 1H-imidazole-2-carboxylate
SMILESO=C(OCCS)c1ncc[nH]1
InChIInChI=1S/C6H8N2O2S/c9-6(10-3-4-11)5-7-1-2-8-5/h1-2,11H,3-4H2,(H,7,8)
InChIKeyVMBBBWQSRAGGMA-UHFFFAOYSA-N
XLogP0.50
TPSA54.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-sulfanylethyl 1H-imidazole-2-carboxylate 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

ethane;ethyl 1H-imidazole-2-carboxylate
CID 143717895
4,5-bis(4-chlorophenyl)hexyl 1H-imidazole-2-carboxylate
CID 90900899
cyclobuten-1-yl 1H-imidazole-2-carboxylate
CID 91002569
azane;cobalt;1H-imidazole-2-carboxylic acid
CID 175883152
bis(1H-imidazol-2-yl)methanone;oxalyl dichloride
CID 19366628
(Z)-3-amino-1-(1H-imidazol-2-yl)prop-2-en-1-one
CID 142610359
3-chloro-1-(1H-imidazol-2-yl)propan-1-one
CID 19700809
(2-bromophenyl) 1H-imidazole-2-carboxylate
CID 141157563
1H-imidazole-2-carbothioamide
CID 18521648
(3,3,5-trioxo-3λ6-thia-4-azatricyclo[5.2.2.02,6]undec-2(6)-en-4-yl)methyl 1H-imidazole-2-carboxylate
CID 54225433
bis(1H-imidazol-2-yl)methanone;propylphosphonic acid
CID 175580950
5-amino-2-(3-aminopropyl)-2-hydroxy-1-(1H-imidazol-2-yl)pentan-1-one
CID 70018268

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylethyl 1H-imidazole-2-carboxylate?
The IUPAC name of 2-sulfanylethyl 1H-imidazole-2-carboxylate (CID 168757936) is 2-sulfanylethyl 1H-imidazole-2-carboxylate.
What is the SMILES notation for 2-sulfanylethyl 1H-imidazole-2-carboxylate?
The canonical SMILES for 2-sulfanylethyl 1H-imidazole-2-carboxylate is O=C(OCCS)c1ncc[nH]1.
What is the InChIKey of 2-sulfanylethyl 1H-imidazole-2-carboxylate?
The InChIKey is VMBBBWQSRAGGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c9-6(10-3-4-11)5-7-1-2-8-5/h1-2,11H,3-4H2,(H,7,8).
What are the key properties of 2-sulfanylethyl 1H-imidazole-2-carboxylate?
2-sulfanylethyl 1H-imidazole-2-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylethyl 1H-imidazole-2-carboxylate is sourced from PubChem (CID 168757936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).