(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one

C18H22OS — CID 171948028

IUPAC(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
SMILESO=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C18H22OS/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)20-16/h1-4,6-8,15-17H,5,9-13H2/b8-4+
InChIKeySLJAYGINYCLBJK-XBXARRHUSA-N
MW286.44 g/mol
LogP4.72
Rot. Bonds4

About (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one

(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one (PubChem CID 171948028) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
PubChem CID171948028
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
SMILESO=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2
InChIInChI=1S/C18H22OS/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)20-16/h1-4,6-8,15-17H,5,9-13H2/b8-4+
InChIKeySLJAYGINYCLBJK-XBXARRHUSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one
CID 171948029
2-pyridin-4-yl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171945203
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
2-(4-tert-butylphenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)ethanone
CID 171949725
zinc bis(4-phenylbut-3-enoate)
CID 66673127
1-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylic acid
CID 43442189
cis-(1R,3S)-3-amino-N-methyl-N-[(E)-3-phenylprop-2-enyl]cyclohexane-1-carboxamide
CID 122566972
4-phenylbut-3-enehydrazide
CID 173237990
(E)-2-cyclopentyl-5-phenylpent-4-enoic acid
CID 112569291
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
(E)-2-methylidene-5-phenylpent-4-enoate
CID 22242504

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one?
The IUPAC name of (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one (CID 171948028) is (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one.
What is the SMILES notation for (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one?
The canonical SMILES for (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one is O=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2.
What is the InChIKey of (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one?
The InChIKey is SLJAYGINYCLBJK-XBXARRHUSA-N. The full InChI is InChI=1S/C18H22OS/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)20-16/h1-4,6-8,15-17H,5,9-13H2/b8-4+.
What are the key properties of (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one?
(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one has a molecular weight of 286.44 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one is sourced from PubChem (CID 171948028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).