S-[(2-methyltriazol-4-yl)methyl] ethanethioate

C6H9N3OS — CID 71328338

IUPACS-[(2-methyltriazol-4-yl)methyl] ethanethioate
SMILESCC(=O)SCc1cnn(C)n1
InChIInChI=1S/C6H9N3OS/c1-5(10)11-4-6-3-7-9(2)8-6/h3H,4H2,1-2H3
InChIKeyVFHFTQSSLZDONO-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.59
Rot. Bonds2

About S-[(2-methyltriazol-4-yl)methyl] ethanethioate

S-[(2-methyltriazol-4-yl)methyl] ethanethioate (PubChem CID 71328338) has the molecular formula C6H9N3OS and a molecular weight of 171.22 g/mol. Its IUPAC name is S-[(2-methyltriazol-4-yl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(2-methyltriazol-4-yl)methyl] ethanethioate
PubChem CID71328338
Molecular FormulaC6H9N3OS
Molecular Weight171.22 g/mol
Exact Mass171.05
IUPAC NameS-[(2-methyltriazol-4-yl)methyl] ethanethioate
SMILESCC(=O)SCc1cnn(C)n1
InChIInChI=1S/C6H9N3OS/c1-5(10)11-4-6-3-7-9(2)8-6/h3H,4H2,1-2H3
InChIKeyVFHFTQSSLZDONO-UHFFFAOYSA-N
XLogP0.59
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2-methyltriazol-4-yl)methyl] ethanethioate?
The IUPAC name of S-[(2-methyltriazol-4-yl)methyl] ethanethioate (CID 71328338) is S-[(2-methyltriazol-4-yl)methyl] ethanethioate.
What is the SMILES notation for S-[(2-methyltriazol-4-yl)methyl] ethanethioate?
The canonical SMILES for S-[(2-methyltriazol-4-yl)methyl] ethanethioate is CC(=O)SCc1cnn(C)n1.
What is the InChIKey of S-[(2-methyltriazol-4-yl)methyl] ethanethioate?
The InChIKey is VFHFTQSSLZDONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS/c1-5(10)11-4-6-3-7-9(2)8-6/h3H,4H2,1-2H3.
What are the key properties of S-[(2-methyltriazol-4-yl)methyl] ethanethioate?
S-[(2-methyltriazol-4-yl)methyl] ethanethioate has a molecular weight of 171.22 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2-methyltriazol-4-yl)methyl] ethanethioate is sourced from PubChem (CID 71328338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).