3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene

C7H9NS — CID 121306791

IUPAC3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene
SMILESCC1=C=CCSN=C1C
InChIInChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3H,5H2,1-2H3
InChIKeyLUEZZFFYRYRVKG-UHFFFAOYSA-N
MW139.22 g/mol
LogP2.21
Rot. Bonds

About 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene

3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene (PubChem CID 121306791) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene.

Molecular Properties

Compound Name3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene
PubChem CID121306791
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene
SMILESCC1=C=CCSN=C1C
InChIInChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3H,5H2,1-2H3
InChIKeyLUEZZFFYRYRVKG-UHFFFAOYSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.21
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 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene?
The IUPAC name of 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene (CID 121306791) is 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene.
What is the SMILES notation for 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene?
The canonical SMILES for 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene is CC1=C=CCSN=C1C.
What is the InChIKey of 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene?
The InChIKey is LUEZZFFYRYRVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NS/c1-6-4-3-5-9-8-7(6)2/h3H,5H2,1-2H3.
What are the key properties of 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene?
3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene has a molecular weight of 139.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-thia-2-azacyclohepta-2,4,5-triene is sourced from PubChem (CID 121306791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).