1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

C11H16OS — CID 171938889

IUPAC1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C11H16OS/c1-2-3-11(12)8-6-9-4-5-10(7-8)13-9/h2,8-10H,1,3-7H2
InChIKeyDWTMBNFVHRAMAJ-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.81
Rot. Bonds3

About 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one

1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (PubChem CID 171938889) has the molecular formula C11H16OS and a molecular weight of 196.31 g/mol. Its IUPAC name is 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
PubChem CID171938889
Molecular FormulaC11H16OS
Molecular Weight196.31 g/mol
Exact Mass196.09
IUPAC Name1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CC2CCC(C1)S2
InChIInChI=1S/C11H16OS/c1-2-3-11(12)8-6-9-4-5-10(7-8)13-9/h2,8-10H,1,3-7H2
InChIKeyDWTMBNFVHRAMAJ-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylcyclohexyl)but-3-en-1-one
CID 116659531
4-oxo-4-(8-thiabicyclo[3.2.1]octan-3-yl)butanenitrile
CID 171938167
3-(1,3-dioxolan-2-yl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171950756
1-[4-(trifluoromethyl)cyclohexyl]but-3-en-1-one
CID 105083130
(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
CID 171948028
3-ethoxy-1-(8-thiabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 171938455
3-methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)butan-1-one
CID 171938296
1-(5-methyloxolan-3-yl)but-3-en-1-one
CID 114964274
1-(9-thiabicyclo[3.3.1]nonan-3-yl)pent-4-yn-1-one
CID 171938391
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
1-(2,2-dimethylcyclopropyl)but-3-en-1-one
CID 107003815
2-(3-fluoro-4-methoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171940849

Frequently Asked Questions

What is the IUPAC name of 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one (CID 171938889) is 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is C=CCC(=O)C1CC2CCC(C1)S2.
What is the InChIKey of 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
The InChIKey is DWTMBNFVHRAMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-11(12)8-6-9-4-5-10(7-8)13-9/h2,8-10H,1,3-7H2.
What are the key properties of 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one?
1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one has a molecular weight of 196.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-thiabicyclo[3.2.1]octan-3-yl)but-3-en-1-one is sourced from PubChem (CID 171938889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).