cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

C17H22OS — CID 106655757

IUPACcycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H22OS/c18-17(13-8-4-2-1-3-5-9-13)16-12-14-10-6-7-11-15(14)19-16/h8,12H,1-7,9-11H2
InChIKeyUVSGNWATMSIMPZ-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.09
Rot. Bonds2

About cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone

cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (PubChem CID 106655757) has the molecular formula C17H22OS and a molecular weight of 274.43 g/mol. Its IUPAC name is cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Namecycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
PubChem CID106655757
Molecular FormulaC17H22OS
Molecular Weight274.43 g/mol
Exact Mass274.14
IUPAC Namecycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
SMILESO=C(C1=CCCCCCC1)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H22OS/c18-17(13-8-4-2-1-3-5-9-13)16-12-14-10-6-7-11-15(14)19-16/h8,12H,1-7,9-11H2
InChIKeyUVSGNWATMSIMPZ-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl-(2,4,6-trifluorophenyl)methanone
CID 43462933
(2,6-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114972928
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
(5-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 63492515
cyclohexyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 114962155
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
[(1E)-cycloocten-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 106655952
cyclohepten-1-yl-(4-methoxythiophen-2-yl)methanone
CID 81126725
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 65299563

Frequently Asked Questions

What is the IUPAC name of cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The IUPAC name of cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone (CID 106655757) is cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The canonical SMILES for cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is O=C(C1=CCCCCCC1)c1cc2c(s1)CCCC2.
What is the InChIKey of cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
The InChIKey is UVSGNWATMSIMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22OS/c18-17(13-8-4-2-1-3-5-9-13)16-12-14-10-6-7-11-15(14)19-16/h8,12H,1-7,9-11H2.
What are the key properties of cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone?
cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone has a molecular weight of 274.43 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloocten-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 106655757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).