7-thiabicyclo[4.1.0]hepta-1,3,5-triene

C6H4S — CID 18938679

IUPAC7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESc1ccc2c(c1)S2
InChIInChI=1S/C6H4S/c1-2-4-6-5(3-1)7-6/h1-4H
InChIKeyODPYDILFQYARBK-UHFFFAOYSA-N
MW108.16 g/mol
LogP2.15
Rot. Bonds

About 7-thiabicyclo[4.1.0]hepta-1,3,5-triene

7-thiabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 18938679) has the molecular formula C6H4S and a molecular weight of 108.16 g/mol. Its IUPAC name is 7-thiabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name7-thiabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID18938679
Molecular FormulaC6H4S
Molecular Weight108.16 g/mol
Exact Mass108.00
IUPAC Name7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESc1ccc2c(c1)S2
InChIInChI=1S/C6H4S/c1-2-4-6-5(3-1)7-6/h1-4H
InChIKeyODPYDILFQYARBK-UHFFFAOYSA-N
XLogP2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.16
LogP ≤ 52.15
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 7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 7-thiabicyclo[4.1.0]hepta-1,3,5-triene (CID 18938679) is 7-thiabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 7-thiabicyclo[4.1.0]hepta-1,3,5-triene is c1ccc2c(c1)S2.
What is the InChIKey of 7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is ODPYDILFQYARBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4S/c1-2-4-6-5(3-1)7-6/h1-4H.
What are the key properties of 7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
7-thiabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 108.16 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-thiabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 18938679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).