3-methyl-1-thia-2-azacyclohexa-2,4,5-triene

C5H5NS — CID 129288095

IUPAC3-methyl-1-thia-2-azacyclohexa-2,4,5-triene
SMILESCC1=NSC=C=C1
InChIInChI=1S/C5H5NS/c1-5-3-2-4-7-6-5/h3-4H,1H3
InChIKeyPELPNHNZOBOEFB-UHFFFAOYSA-N
MW111.17 g/mol
LogP1.78
Rot. Bonds

About 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene

3-methyl-1-thia-2-azacyclohexa-2,4,5-triene (PubChem CID 129288095) has the molecular formula C5H5NS and a molecular weight of 111.17 g/mol. Its IUPAC name is 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name3-methyl-1-thia-2-azacyclohexa-2,4,5-triene
PubChem CID129288095
Molecular FormulaC5H5NS
Molecular Weight111.17 g/mol
Exact Mass111.01
IUPAC Name3-methyl-1-thia-2-azacyclohexa-2,4,5-triene
SMILESCC1=NSC=C=C1
InChIInChI=1S/C5H5NS/c1-5-3-2-4-7-6-5/h3-4H,1H3
InChIKeyPELPNHNZOBOEFB-UHFFFAOYSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene?
The IUPAC name of 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene (CID 129288095) is 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene?
The canonical SMILES for 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene is CC1=NSC=C=C1.
What is the InChIKey of 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene?
The InChIKey is PELPNHNZOBOEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c1-5-3-2-4-7-6-5/h3-4H,1H3.
What are the key properties of 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene?
3-methyl-1-thia-2-azacyclohexa-2,4,5-triene has a molecular weight of 111.17 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-thia-2-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 129288095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).