5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine

C22H18S — CID 177479753

IUPAC5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine
SMILESCc1ccc(CC2=Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H18S/c1-16-10-12-17(13-11-16)14-19-15-18-6-2-4-8-21(18)23-22-9-5-3-7-20(19)22/h2-13,15H,14H2,1H3
InChIKeyAPDKYFIDVFANMI-UHFFFAOYSA-N
MW314.45 g/mol
LogP6.24
Rot. Bonds2

About 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine

5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine (PubChem CID 177479753) has the molecular formula C22H18S and a molecular weight of 314.45 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine
PubChem CID177479753
Molecular FormulaC22H18S
Molecular Weight314.45 g/mol
Exact Mass314.11
IUPAC Name5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine
SMILESCc1ccc(CC2=Cc3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C22H18S/c1-16-10-12-17(13-11-16)14-19-15-18-6-2-4-8-21(18)23-22-9-5-3-7-20(19)22/h2-13,15H,14H2,1H3
InChIKeyAPDKYFIDVFANMI-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzo[b][1]benzothiepin-5-yl-N,N-dimethylmethanamine;hydrochloride
CID 11779772
3-benzo[b][1]benzothiepin-5-yl-N,N-dimethylpropan-1-amine
CID 1237806
benzo[b][1]benzothiepin-5-amine
CID 89494624
6H-benzo[b][1]benzothiepin-5-one;5-(bromomethyl)benzo[b][1]benzothiepine;5-methylbenzo[b][1]benzothiepine;tetrachloromethane
CID 158125007
1-benzyl-4-methylbenzene;toluene
CID 144690555
2-benzo[b][1]benzothiepin-5-ylsulfanyl-N,N-dimethylethanamine
CID 12794940
2-benzylthianthrene
CID 14665337
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
(9Z)-9-ethylidene-2-methylthioxanthene
CID 71035873
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 89457439
aniline;1-benzyl-4-methylbenzene;1,4-xylene
CID 158888282

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine?
The IUPAC name of 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine (CID 177479753) is 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine?
The canonical SMILES for 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine is Cc1ccc(CC2=Cc3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine?
The InChIKey is APDKYFIDVFANMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18S/c1-16-10-12-17(13-11-16)14-19-15-18-6-2-4-8-21(18)23-22-9-5-3-7-20(19)22/h2-13,15H,14H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine?
5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine has a molecular weight of 314.45 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]benzo[b][1]benzothiepine is sourced from PubChem (CID 177479753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).