1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

C8H10S — CID 88828707

IUPAC1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=CC1(C)S2
InChIInChI=1S/C8H10S/c1-7-5-3-4-6-8(7,2)9-7/h3-6H,1-2H3
InChIKeyKKKDGDUYKPPOOP-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.38
Rot. Bonds

About 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 88828707) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID88828707
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=CC1(C)S2
InChIInChI=1S/C8H10S/c1-7-5-3-4-6-8(7,2)9-7/h3-6H,1-2H3
InChIKeyKKKDGDUYKPPOOP-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene 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 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 88828707) is 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC=CC1(C)S2.
What is the InChIKey of 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is KKKDGDUYKPPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-7-5-3-4-6-8(7,2)9-7/h3-6H,1-2H3.
What are the key properties of 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 138.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 88828707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).