3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one

C18H28OS — CID 114963715

IUPAC3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H28OS/c1-3-5-9-14(4-2)12-16(19)18-13-15-10-7-6-8-11-17(15)20-18/h13-14H,3-12H2,1-2H3
InChIKeyVVJVOXGYUWAWNK-UHFFFAOYSA-N
MW292.49 g/mol
LogP5.81
Rot. Bonds7

About 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one

3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one (PubChem CID 114963715) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one
PubChem CID114963715
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H28OS/c1-3-5-9-14(4-2)12-16(19)18-13-15-10-7-6-8-11-17(15)20-18/h13-14H,3-12H2,1-2H3
InChIKeyVVJVOXGYUWAWNK-UHFFFAOYSA-N
XLogP5.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N-(2-ethylbutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 113232032
N-(4-bromo-2-ethylbutyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 113276425
N-(1-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390395
(4-butylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43462715
N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106118052
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216
N-(2-bromoethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 80670550

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one (CID 114963715) is 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one is CCCCC(CC)CC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one?
The InChIKey is VVJVOXGYUWAWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28OS/c1-3-5-9-14(4-2)12-16(19)18-13-15-10-7-6-8-11-17(15)20-18/h13-14H,3-12H2,1-2H3.
What are the key properties of 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one?
3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one has a molecular weight of 292.49 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)heptan-1-one is sourced from PubChem (CID 114963715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).