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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Related Compounds

4-(4-methylphenyl)-9H-thioxanthene
CID 170229456
2-methyl-1-[2-methyl-3-(4-methylphenyl)phenyl]-3-(4-methylphenyl)benzene
CID 157107498
1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
CID 153290311
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene
CID 176994649
2,3-bis(4-methylphenyl)phenol
CID 175749747
1-chloro-2-methyl-3-(4-methylphenyl)benzene
CID 164892944
ethane;1-methylthianthrene;2-methylthianthrene
CID 160659064
1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
CID 154968333
2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
CID 89375693
1-(4-methylphenyl)-2-[2-(4-methylphenyl)-6-phenylphenoxy]-3-phenylbenzene
CID 140972747
1,2-difluoro-3-[4-[4-(4-methylphenyl)phenyl]phenyl]benzene
CID 118910762

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).