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

C7H8S — CID 87848668

IUPAC1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=CC1S2
InChIInChI=1S/C7H8S/c1-7-5-3-2-4-6(7)8-7/h2-6H,1H3
InChIKeyXOZPKUQZIDQKCC-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.99
Rot. Bonds

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

1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 87848668) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID87848668
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC12C=CC=CC1S2
InChIInChI=1S/C7H8S/c1-7-5-3-2-4-6(7)8-7/h2-6H,1H3
InChIKeyXOZPKUQZIDQKCC-UHFFFAOYSA-N
XLogP1.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 87848668) is 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is CC12C=CC=CC1S2.
What is the InChIKey of 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is XOZPKUQZIDQKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-7-5-3-2-4-6(7)8-7/h2-6H,1H3.
What are the key properties of 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 124.21 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 87848668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).