2-(1-phenylprop-2-enyl)thiepan-3-one

C15H18OS — CID 14200675

IUPAC2-(1-phenylprop-2-enyl)thiepan-3-one
SMILESC=CC(c1ccccc1)C1SCCCCC1=O
InChIInChI=1S/C15H18OS/c1-2-13(12-8-4-3-5-9-12)15-14(16)10-6-7-11-17-15/h2-5,8-9,13,15H,1,6-7,10-11H2
InChIKeyVHWUEIAZNICGNP-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.81
Rot. Bonds3

About 2-(1-phenylprop-2-enyl)thiepan-3-one

2-(1-phenylprop-2-enyl)thiepan-3-one (PubChem CID 14200675) has the molecular formula C15H18OS and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-(1-phenylprop-2-enyl)thiepan-3-one.

Molecular Properties

Compound Name2-(1-phenylprop-2-enyl)thiepan-3-one
PubChem CID14200675
Molecular FormulaC15H18OS
Molecular Weight246.38 g/mol
Exact Mass246.11
IUPAC Name2-(1-phenylprop-2-enyl)thiepan-3-one
SMILESC=CC(c1ccccc1)C1SCCCCC1=O
InChIInChI=1S/C15H18OS/c1-2-13(12-8-4-3-5-9-12)15-14(16)10-6-7-11-17-15/h2-5,8-9,13,15H,1,6-7,10-11H2
InChIKeyVHWUEIAZNICGNP-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.81
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

(2R)-2-[(1R)-1-(4-bromophenyl)prop-2-enyl]cyclohexan-1-one
CID 139116608
(2R)-2-[(1S)-1-phenylethyl]cyclohexan-1-one
CID 134922507
2-(2,2-dimethylpropanoyl)-2-(1-phenylprop-2-enyl)thiolan-3-one
CID 102421374
2-(3-oxocyclohexyl)-2-phenylacetaldehyde
CID 87427545
(4R,6S)-4-hydroxy-6-(1-phenylprop-2-enyl)cyclohex-2-en-1-one
CID 11148893
2-(2-oxocyclohexyl)-2-phenylacetic acid
CID 13284199
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954
azane;2-[2-(1-phenylprop-2-enyl)piperidin-1-yl]ethanol;hydrochloride
CID 173061268
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
(3S,4S)-3-methyl-4-[(1S)-1-phenylprop-2-enyl]-3-prop-2-enyloxolan-2-one
CID 11402622
(2E)-2-[3-(1-phenylprop-2-enyl)-2,3-dihydrothiochromen-4-ylidene]acetaldehyde
CID 177419162
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylprop-2-enyl)thiepan-3-one?
The IUPAC name of 2-(1-phenylprop-2-enyl)thiepan-3-one (CID 14200675) is 2-(1-phenylprop-2-enyl)thiepan-3-one.
What is the SMILES notation for 2-(1-phenylprop-2-enyl)thiepan-3-one?
The canonical SMILES for 2-(1-phenylprop-2-enyl)thiepan-3-one is C=CC(c1ccccc1)C1SCCCCC1=O.
What is the InChIKey of 2-(1-phenylprop-2-enyl)thiepan-3-one?
The InChIKey is VHWUEIAZNICGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS/c1-2-13(12-8-4-3-5-9-12)15-14(16)10-6-7-11-17-15/h2-5,8-9,13,15H,1,6-7,10-11H2.
What are the key properties of 2-(1-phenylprop-2-enyl)thiepan-3-one?
2-(1-phenylprop-2-enyl)thiepan-3-one has a molecular weight of 246.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylprop-2-enyl)thiepan-3-one is sourced from PubChem (CID 14200675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).