(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one

C18H22O2S — CID 171948029

IUPAC(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one
SMILESO=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H22O2S/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)21(16)20/h1-4,6-8,15-17H,5,9-13H2/b8-4+
InChIKeyRFLAXDMWKGOBHA-XBXARRHUSA-N
MW302.44 g/mol
LogP3.74
Rot. Bonds4

About (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one

(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one (PubChem CID 171948029) has the molecular formula C18H22O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one.

Molecular Properties

Compound Name(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one
PubChem CID171948029
Molecular FormulaC18H22O2S
Molecular Weight302.44 g/mol
Exact Mass302.13
IUPAC Name(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one
SMILESO=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C18H22O2S/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)21(16)20/h1-4,6-8,15-17H,5,9-13H2/b8-4+
InChIKeyRFLAXDMWKGOBHA-XBXARRHUSA-N
XLogP3.74
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-phenyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)but-3-en-1-one
CID 171948028
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
CID 171938636
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-2-(2,3,6-trifluorophenyl)ethanone
CID 171941452
zinc bis(4-phenylbut-3-enoate)
CID 66673127
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
CID 171950099
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
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-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313
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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one?
The IUPAC name of (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one (CID 171948029) is (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one.
What is the SMILES notation for (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one?
The canonical SMILES for (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one is O=C(C/C=C/c1ccccc1)C1CC2CCCC(C1)S2=O.
What is the InChIKey of (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one?
The InChIKey is RFLAXDMWKGOBHA-XBXARRHUSA-N. The full InChI is InChI=1S/C18H22O2S/c19-18(11-4-8-14-6-2-1-3-7-14)15-12-16-9-5-10-17(13-15)21(16)20/h1-4,6-8,15-17H,5,9-13H2/b8-4+.
What are the key properties of (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one?
(E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one has a molecular weight of 302.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)-4-phenylbut-3-en-1-one is sourced from PubChem (CID 171948029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).