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

C16H18S — CID 87257377

IUPAC1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCc1cc(C23C=CC=CC2S3)c(C)c(C)c1C
InChIInChI=1S/C16H18S/c1-10-9-14(13(4)12(3)11(10)2)16-8-6-5-7-15(16)17-16/h5-9,15H,1-4H3
InChIKeyQMJGJFBTQPRDJA-UHFFFAOYSA-N
MW242.39 g/mol
LogP4.36
Rot. Bonds1

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

1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 87257377) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID87257377
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCc1cc(C23C=CC=CC2S3)c(C)c(C)c1C
InChIInChI=1S/C16H18S/c1-10-9-14(13(4)12(3)11(10)2)16-8-6-5-7-15(16)17-16/h5-9,15H,1-4H3
InChIKeyQMJGJFBTQPRDJA-UHFFFAOYSA-N
XLogP4.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 54.36
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-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 87257377) is 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is Cc1cc(C23C=CC=CC2S3)c(C)c(C)c1C.
What is the InChIKey of 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is QMJGJFBTQPRDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S/c1-10-9-14(13(4)12(3)11(10)2)16-8-6-5-7-15(16)17-16/h5-9,15H,1-4H3.
What are the key properties of 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene?
1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 242.39 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetramethylphenyl)-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 87257377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).