2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one

C22H26OS — CID 54253806

IUPAC2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one
SMILESCCCC(CC)(SC)C(=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H26OS/c1-4-16-22(5-2,24-3)20(17-18-12-8-6-9-13-18)21(23)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3
InChIKeyQYPRGTRQUSHACZ-UHFFFAOYSA-N
MW338.52 g/mol
LogP6.26
Rot. Bonds8

About 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one

2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one (PubChem CID 54253806) has the molecular formula C22H26OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one
PubChem CID54253806
Molecular FormulaC22H26OS
Molecular Weight338.52 g/mol
Exact Mass338.17
IUPAC Name2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one
SMILESCCCC(CC)(SC)C(=Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C22H26OS/c1-4-16-22(5-2,24-3)20(17-18-12-8-6-9-13-18)21(23)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3
InChIKeyQYPRGTRQUSHACZ-UHFFFAOYSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.52
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-methylphenyl)-1-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229425
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
2-methylsulfanyl-2-propylpentanoic acid
CID 61343115
2,2-dibromo-1-phenylpentan-1-one
CID 15696195
(Z)-2-[(Z)-3-oxo-1,3-diphenylprop-1-en-2-yl]sulfanyl-1,3-diphenylprop-2-en-1-one
CID 11476367
(Z)-1-(4-hydroxyphenyl)-3-phenyl-2-(trifluoromethyl)prop-2-en-1-one
CID 102229426
ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
(3E,5E)-3,5-dibenzylidene-2,2,6,6-tetramethylheptan-4-one
CID 139998466
(Z)-2-(bromomethyl)-1,3-diphenylprop-2-en-1-one
CID 5475883
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2Z)-2-benzylidene-N-ethyl-3,3-dimethylbutanamide
CID 70841269
(E)-1,2,4,4-tetraphenylpent-2-en-1-one
CID 101103780

Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one?
The IUPAC name of 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one (CID 54253806) is 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one.
What is the SMILES notation for 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one?
The canonical SMILES for 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one is CCCC(CC)(SC)C(=Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one?
The InChIKey is QYPRGTRQUSHACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26OS/c1-4-16-22(5-2,24-3)20(17-18-12-8-6-9-13-18)21(23)19-14-10-7-11-15-19/h6-15,17H,4-5,16H2,1-3H3.
What are the key properties of 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one?
2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one has a molecular weight of 338.52 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3-ethyl-3-methylsulfanyl-1-phenylhexan-1-one is sourced from PubChem (CID 54253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).