2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene

C13H10S — CID 89457439

IUPAC2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCc1ccc(-c2cccc3c2S3)cc1
InChIInChI=1S/C13H10S/c1-9-5-7-10(8-6-9)11-3-2-4-12-13(11)14-12/h2-8H,1H3
InChIKeyHSUWKDRSVAYEMJ-UHFFFAOYSA-N
MW198.29 g/mol
LogP4.13
Rot. Bonds1

About 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene

2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 89457439) has the molecular formula C13H10S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID89457439
Molecular FormulaC13H10S
Molecular Weight198.29 g/mol
Exact Mass198.05
IUPAC Name2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCc1ccc(-c2cccc3c2S3)cc1
InChIInChI=1S/C13H10S/c1-9-5-7-10(8-6-9)11-3-2-4-12-13(11)14-12/h2-8H,1H3
InChIKeyHSUWKDRSVAYEMJ-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 54.13
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 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene (CID 89457439) is 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene is Cc1ccc(-c2cccc3c2S3)cc1.
What is the InChIKey of 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is HSUWKDRSVAYEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S/c1-9-5-7-10(8-6-9)11-3-2-4-12-13(11)14-12/h2-8H,1H3.
What are the key properties of 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene?
2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 198.29 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 89457439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).