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

C14H14S — CID 175550388

IUPAC5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC=CC2(c3cccc(C)c3)SC12
InChIInChI=1S/C14H14S/c1-10-5-3-7-12(9-10)14-8-4-6-11(2)13(14)15-14/h3-9,13H,1-2H3
InChIKeyAMEGIDPNARGHJT-UHFFFAOYSA-N
MW214.33 g/mol
LogP3.82
Rot. Bonds1

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

5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 175550388) has the molecular formula C14H14S and a molecular weight of 214.33 g/mol. Its IUPAC name is 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID175550388
Molecular FormulaC14H14S
Molecular Weight214.33 g/mol
Exact Mass214.08
IUPAC Name5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC=CC2(c3cccc(C)c3)SC12
InChIInChI=1S/C14H14S/c1-10-5-3-7-12(9-10)14-8-4-6-11(2)13(14)15-14/h3-9,13H,1-2H3
InChIKeyAMEGIDPNARGHJT-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 53.82
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 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 175550388) is 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is CC1=CC=CC2(c3cccc(C)c3)SC12.
What is the InChIKey of 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is AMEGIDPNARGHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S/c1-10-5-3-7-12(9-10)14-8-4-6-11(2)13(14)15-14/h3-9,13H,1-2H3.
What are the key properties of 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 214.33 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 175550388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).