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

C5H5NS — CID 126724771

IUPAC2-methyl-1-thia-4-azacyclohexa-2,4,5-triene
SMILESCC1=CN=C=CS1
InChIInChI=1S/C5H5NS/c1-5-4-6-2-3-7-5/h3-4H,1H3
InChIKeyUBRCICNQLZCPHX-UHFFFAOYSA-N
MW111.17 g/mol
LogP1.78
Rot. Bonds

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

2-methyl-1-thia-4-azacyclohexa-2,4,5-triene (PubChem CID 126724771) has the molecular formula C5H5NS and a molecular weight of 111.17 g/mol. Its IUPAC name is 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene.

Molecular Properties

Compound Name2-methyl-1-thia-4-azacyclohexa-2,4,5-triene
PubChem CID126724771
Molecular FormulaC5H5NS
Molecular Weight111.17 g/mol
Exact Mass111.01
IUPAC Name2-methyl-1-thia-4-azacyclohexa-2,4,5-triene
SMILESCC1=CN=C=CS1
InChIInChI=1S/C5H5NS/c1-5-4-6-2-3-7-5/h3-4H,1H3
InChIKeyUBRCICNQLZCPHX-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene?
The IUPAC name of 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene (CID 126724771) is 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene.
What is the SMILES notation for 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene?
The canonical SMILES for 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene is CC1=CN=C=CS1.
What is the InChIKey of 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene?
The InChIKey is UBRCICNQLZCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c1-5-4-6-2-3-7-5/h3-4H,1H3.
What are the key properties of 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene?
2-methyl-1-thia-4-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 2-methyl-1-thia-4-azacyclohexa-2,4,5-triene is sourced from PubChem (CID 126724771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).