1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene

C7H11NS2 — CID 123985627

IUPAC1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
SMILESCSS1(C)=CC=CC=NC=1
InChIInChI=1S/C7H11NS2/c1-9-10(2)6-4-3-5-8-7-10/h3-7H,1-2H3
InChIKeyTZIVYGCGVDARKW-UHFFFAOYSA-N
MW173.31 g/mol
LogP1.90
Rot. Bonds1

About 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene

1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene (PubChem CID 123985627) has the molecular formula C7H11NS2 and a molecular weight of 173.31 g/mol. Its IUPAC name is 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene.

Molecular Properties

Compound Name1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
PubChem CID123985627
Molecular FormulaC7H11NS2
Molecular Weight173.31 g/mol
Exact Mass173.03
IUPAC Name1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
SMILESCSS1(C)=CC=CC=NC=1
InChIInChI=1S/C7H11NS2/c1-9-10(2)6-4-3-5-8-7-10/h3-7H,1-2H3
InChIKeyTZIVYGCGVDARKW-UHFFFAOYSA-N
XLogP1.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.31
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The IUPAC name of 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene (CID 123985627) is 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene.
What is the SMILES notation for 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The canonical SMILES for 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene is CSS1(C)=CC=CC=NC=1.
What is the InChIKey of 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The InChIKey is TZIVYGCGVDARKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS2/c1-9-10(2)6-4-3-5-8-7-10/h3-7H,1-2H3.
What are the key properties of 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene has a molecular weight of 173.31 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-methylsulfanyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene is sourced from PubChem (CID 123985627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).