1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene

C7H11NS — CID 123582239

IUPAC1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
SMILESCS1(C)=CC=CC=NC=1
InChIInChI=1S/C7H11NS/c1-9(2)6-4-3-5-8-7-9/h3-7H,1-2H3
InChIKeyAORHOJBEAJXXFC-UHFFFAOYSA-N
MW141.24 g/mol
LogP1.25
Rot. Bonds

About 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene

1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene (PubChem CID 123582239) has the molecular formula C7H11NS and a molecular weight of 141.24 g/mol. Its IUPAC name is 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene.

Molecular Properties

Compound Name1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
PubChem CID123582239
Molecular FormulaC7H11NS
Molecular Weight141.24 g/mol
Exact Mass141.06
IUPAC Name1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene
SMILESCS1(C)=CC=CC=NC=1
InChIInChI=1S/C7H11NS/c1-9(2)6-4-3-5-8-7-9/h3-7H,1-2H3
InChIKeyAORHOJBEAJXXFC-UHFFFAOYSA-N
XLogP1.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The IUPAC name of 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene (CID 123582239) is 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene.
What is the SMILES notation for 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The canonical SMILES for 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene is CS1(C)=CC=CC=NC=1.
What is the InChIKey of 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
The InChIKey is AORHOJBEAJXXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NS/c1-9(2)6-4-3-5-8-7-9/h3-7H,1-2H3.
What are the key properties of 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene?
1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene has a molecular weight of 141.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-1λ6-thia-3-azacyclohepta-1,3,5,7-tetraene is sourced from PubChem (CID 123582239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).