S-[2-(triazol-1-yl)ethyl] ethanethioate

C6H9N3OS — CID 10464755

IUPACS-[2-(triazol-1-yl)ethyl] ethanethioate
SMILESCC(=O)SCCn1ccnn1
InChIInChI=1S/C6H9N3OS/c1-6(10)11-5-4-9-3-2-7-8-9/h2-3H,4-5H2,1H3
InChIKeyGVVSBTVCNAVXBF-UHFFFAOYSA-N
MW171.23 g/mol
LogP0.56
Rot. Bonds3

About S-[2-(triazol-1-yl)ethyl] ethanethioate

S-[2-(triazol-1-yl)ethyl] ethanethioate (PubChem CID 10464755) has the molecular formula C6H9N3OS and a molecular weight of 171.23 g/mol. Its IUPAC name is S-[2-(triazol-1-yl)ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-(triazol-1-yl)ethyl] ethanethioate
PubChem CID10464755
Molecular FormulaC6H9N3OS
Molecular Weight171.23 g/mol
Exact Mass171.05
IUPAC NameS-[2-(triazol-1-yl)ethyl] ethanethioate
SMILESCC(=O)SCCn1ccnn1
InChIInChI=1S/C6H9N3OS/c1-6(10)11-5-4-9-3-2-7-8-9/h2-3H,4-5H2,1H3
InChIKeyGVVSBTVCNAVXBF-UHFFFAOYSA-N
XLogP0.56
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(triazol-1-yl)butyl]triazole
CID 90925029
propanoic acid;4-(triazol-1-yl)butanoic acid
CID 175246516
17-(triazol-1-yl)heptadecanoic acid
CID 69480410
2-[2-(triazol-1-yl)ethoxy]acetic acid
CID 86079221
4-(triazol-1-yl)butan-1-amine
CID 75355685
3,3-dimethyl-1-(triazol-1-yl)butan-2-one
CID 19813968
triazol-1-ylmethanol
CID 15568557
(2R)-2-amino-4-methylsulfanyl-N-[3-(triazol-1-yl)propyl]butanamide
CID 104909015
1-(5-chloropentyl)triazole
CID 66780657
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
1-[2-(4-methoxyphenyl)sulfanylethyl]triazole
CID 154698631
2-ethyl-N-[4-(triazol-1-yl)butyl]butanamide
CID 75453912

Frequently Asked Questions

What is the IUPAC name of S-[2-(triazol-1-yl)ethyl] ethanethioate?
The IUPAC name of S-[2-(triazol-1-yl)ethyl] ethanethioate (CID 10464755) is S-[2-(triazol-1-yl)ethyl] ethanethioate.
What is the SMILES notation for S-[2-(triazol-1-yl)ethyl] ethanethioate?
The canonical SMILES for S-[2-(triazol-1-yl)ethyl] ethanethioate is CC(=O)SCCn1ccnn1.
What is the InChIKey of S-[2-(triazol-1-yl)ethyl] ethanethioate?
The InChIKey is GVVSBTVCNAVXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-6(10)11-5-4-9-3-2-7-8-9/h2-3H,4-5H2,1H3.
What are the key properties of S-[2-(triazol-1-yl)ethyl] ethanethioate?
S-[2-(triazol-1-yl)ethyl] ethanethioate has a molecular weight of 171.23 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(triazol-1-yl)ethyl] ethanethioate is sourced from PubChem (CID 10464755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).