3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one

C15H22OS — CID 115795153

IUPAC3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
SMILESCCC(CC)CC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22OS/c1-3-11(4-2)9-13(16)15-10-12-7-5-6-8-14(12)17-15/h10-11H,3-9H2,1-2H3
InChIKeyXDEBGCOLFUMOIM-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.64
Rot. Bonds5

About 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one

3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one (PubChem CID 115795153) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
PubChem CID115795153
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
SMILESCCC(CC)CC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C15H22OS/c1-3-11(4-2)9-13(16)15-10-12-7-5-6-8-14(12)17-15/h10-11H,3-9H2,1-2H3
InChIKeyXDEBGCOLFUMOIM-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one
CID 114963715
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
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 113276425
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793
N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The IUPAC name of 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one (CID 115795153) is 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one.
What is the SMILES notation for 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The canonical SMILES for 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one is CCC(CC)CC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
The InChIKey is XDEBGCOLFUMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-3-11(4-2)9-13(16)15-10-12-7-5-6-8-14(12)17-15/h10-11H,3-9H2,1-2H3.
What are the key properties of 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one?
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one has a molecular weight of 250.41 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one is sourced from PubChem (CID 115795153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).