3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene

C24H26S — CID 145031429

IUPAC3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene
SMILESCc1ccc(-c2ccc(-c3sc4c(c3C)CC(C)(C)CC4)cc2)cc1
InChIInChI=1S/C24H26S/c1-16-5-7-18(8-6-16)19-9-11-20(12-10-19)23-17(2)21-15-24(3,4)14-13-22(21)25-23/h5-12H,13-15H2,1-4H3
InChIKeyDDGBPYNXMMIZIO-UHFFFAOYSA-N
MW346.54 g/mol
LogP7.21
Rot. Bonds2

About 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene

3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene (PubChem CID 145031429) has the molecular formula C24H26S and a molecular weight of 346.54 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene.

Molecular Properties

Compound Name3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene
PubChem CID145031429
Molecular FormulaC24H26S
Molecular Weight346.54 g/mol
Exact Mass346.18
IUPAC Name3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene
SMILESCc1ccc(-c2ccc(-c3sc4c(c3C)CC(C)(C)CC4)cc2)cc1
InChIInChI=1S/C24H26S/c1-16-5-7-18(8-6-16)19-9-11-20(12-10-19)23-17(2)21-15-24(3,4)14-13-22(21)25-23/h5-12H,13-15H2,1-4H3
InChIKeyDDGBPYNXMMIZIO-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)methanamine
CID 130398705
5,5-dimethyl-2-[2-[(4-methylphenoxy)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239761
tert-butyl 2-(4-bromophenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130398667
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439
N-methyl-1-[4-[3-methyl-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenoxy]phenyl]methanamine
CID 145031617
2-[3-(aminomethyl)-2-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239945
1-[5,5-dimethyl-2-[4-methyl-2-[(sulfanylamino)methyl]phenyl]-6,7-dihydro-4H-1-benzothiophen-3-yl]ethenol
CID 130239704
formic acid;1-[4-methoxy-3-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)phenyl]-N-methylmethanamine
CID 145031682
3,5-dimethyl-1-(2-sulfanyloxyethyl)-4-(3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)pyrazole
CID 145031624
2-[6-(aminomethyl)-3-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130239904
5,5-dimethyl-2-[2-methyl-3-(sulfanyloxymethyl)phenyl]-3-prop-1-en-2-yl-6,7-dihydro-4H-1-benzothiophene
CID 130240498
2-[2-(hydrazinylmethyl)-4-methylphenyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130403293

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene?
The IUPAC name of 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene (CID 145031429) is 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene.
What is the SMILES notation for 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene?
The canonical SMILES for 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene is Cc1ccc(-c2ccc(-c3sc4c(c3C)CC(C)(C)CC4)cc2)cc1.
What is the InChIKey of 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene?
The InChIKey is DDGBPYNXMMIZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S/c1-16-5-7-18(8-6-16)19-9-11-20(12-10-19)23-17(2)21-15-24(3,4)14-13-22(21)25-23/h5-12H,13-15H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene?
3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene has a molecular weight of 346.54 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-[4-(4-methylphenyl)phenyl]-6,7-dihydro-4H-1-benzothiophene is sourced from PubChem (CID 145031429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).