2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol

C18H22OS — CID 105081906

IUPAC2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol
SMILESCc1ccc(CC(O)C2CCCc3sccc32)cc1C
InChIInChI=1S/C18H22OS/c1-12-6-7-14(10-13(12)2)11-17(19)15-4-3-5-18-16(15)8-9-20-18/h6-10,15,17,19H,3-5,11H2,1-2H3
InChIKeyYFJVOGBFHYZPMC-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.39
Rot. Bonds3

About 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol

2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol (PubChem CID 105081906) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol
PubChem CID105081906
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol
SMILESCc1ccc(CC(O)C2CCCc3sccc32)cc1C
InChIInChI=1S/C18H22OS/c1-12-6-7-14(10-13(12)2)11-17(19)15-4-3-5-18-16(15)8-9-20-18/h6-10,15,17,19H,3-5,11H2,1-2H3
InChIKeyYFJVOGBFHYZPMC-UHFFFAOYSA-N
XLogP4.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105290006
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)hexan-1-ol
CID 105086077
2-(4-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105088537
2-(3-methylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105091084
1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-3-thiophen-3-ylpropan-1-ol
CID 105097836
N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106816796
[4,5,6,7-tetrahydro-1-benzothiophen-4-yl-(2,4,5-trimethylphenyl)methyl]hydrazine
CID 105312899
2-(3,4-dimethylphenyl)-1-(4-methylcyclohexyl)ethanol
CID 63410724
[2-(4-iodophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]hydrazine
CID 105310301
(2-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanol
CID 105078447
N-ethyl-2-(3-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine
CID 105096166
3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)butan-1-amine
CID 105083065

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol?
The IUPAC name of 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol (CID 105081906) is 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol?
The canonical SMILES for 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol is Cc1ccc(CC(O)C2CCCc3sccc32)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol?
The InChIKey is YFJVOGBFHYZPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-12-6-7-14(10-13(12)2)11-17(19)15-4-3-5-18-16(15)8-9-20-18/h6-10,15,17,19H,3-5,11H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol?
2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol has a molecular weight of 286.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanol is sourced from PubChem (CID 105081906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).