S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate

C6H9N3OS2 — CID 10081606

IUPACS-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate
SMILESCC(=O)SCSc1cn(C)nn1
InChIInChI=1S/C6H9N3OS2/c1-5(10)11-4-12-6-3-9(2)8-7-6/h3H,4H2,1-2H3
InChIKeyXIPAZRHRTDNNEW-UHFFFAOYSA-N
MW203.29 g/mol
LogP1.14
Rot. Bonds3

About S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate

S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate (PubChem CID 10081606) has the molecular formula C6H9N3OS2 and a molecular weight of 203.29 g/mol. Its IUPAC name is S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate.

Molecular Properties

Compound NameS-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate
PubChem CID10081606
Molecular FormulaC6H9N3OS2
Molecular Weight203.29 g/mol
Exact Mass203.02
IUPAC NameS-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate
SMILESCC(=O)SCSc1cn(C)nn1
InChIInChI=1S/C6H9N3OS2/c1-5(10)11-4-12-6-3-9(2)8-7-6/h3H,4H2,1-2H3
InChIKeyXIPAZRHRTDNNEW-UHFFFAOYSA-N
XLogP1.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate?
The IUPAC name of S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate (CID 10081606) is S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate.
What is the SMILES notation for S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate?
The canonical SMILES for S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate is CC(=O)SCSc1cn(C)nn1.
What is the InChIKey of S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate?
The InChIKey is XIPAZRHRTDNNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3OS2/c1-5(10)11-4-12-6-3-9(2)8-7-6/h3H,4H2,1-2H3.
What are the key properties of S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate?
S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate has a molecular weight of 203.29 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1-methyltriazol-4-yl)sulfanylmethyl] ethanethioate is sourced from PubChem (CID 10081606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).