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

C18H20OS — CID 114963218

IUPAC2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCc1cc(C)cc(CC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C18H20OS/c1-12-7-13(2)9-14(8-12)10-16(19)18-11-15-5-3-4-6-17(15)20-18/h7-9,11H,3-6,10H2,1-2H3
InChIKeyVRSBHCWIBRKAKA-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.67
Rot. Bonds3

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

2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (PubChem CID 114963218) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
PubChem CID114963218
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
SMILESCc1cc(C)cc(CC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C18H20OS/c1-12-7-13(2)9-14(8-12)10-16(19)18-11-15-5-3-4-6-17(15)20-18/h7-9,11H,3-6,10H2,1-2H3
InChIKeyVRSBHCWIBRKAKA-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517
2-(2,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 63527004
2-(4-methoxyphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 63528902
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(3-methoxyphenyl)ethanone
CID 61077516
2-(3-chloro-4-fluorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 103042747
2-(3-bromo-4-methoxyphenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114964713
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115799492

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone (CID 114963218) is 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is Cc1cc(C)cc(CC(=O)c2cc3c(s2)CCCC3)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
The InChIKey is VRSBHCWIBRKAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-12-7-13(2)9-14(8-12)10-16(19)18-11-15-5-3-4-6-17(15)20-18/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone?
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone has a molecular weight of 284.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 114963218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).