6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one

C16H18OS2 — CID 71349861

IUPAC6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one
SMILESCSC(SC)=C(C)C=CC=CC(=O)c1ccccc1
InChIInChI=1S/C16H18OS2/c1-13(16(18-2)19-3)9-7-8-12-15(17)14-10-5-4-6-11-14/h4-12H,1-3H3
InChIKeyLFSHJKJWSXHEKL-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.94
Rot. Bonds6

About 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one

6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one (PubChem CID 71349861) has the molecular formula C16H18OS2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one
PubChem CID71349861
Molecular FormulaC16H18OS2
Molecular Weight290.45 g/mol
Exact Mass290.08
IUPAC Name6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one
SMILESCSC(SC)=C(C)C=CC=CC(=O)c1ccccc1
InChIInChI=1S/C16H18OS2/c1-13(16(18-2)19-3)9-7-8-12-15(17)14-10-5-4-6-11-14/h4-12H,1-3H3
InChIKeyLFSHJKJWSXHEKL-UHFFFAOYSA-N
XLogP4.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylhexa-2,4-dien-1-one
CID 57351073
(2E)-1-phenylpenta-2,4-dien-1-one
CID 11019140
(2E,4E,6E)-8-methyl-9,9-bis(methylsulfanyl)nona-2,4,6,8-tetraenal
CID 14546229
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-3-[tert-butyl(diphenyl)silyl]-1-phenylprop-2-en-1-one
CID 102342624
(2E,4E)-5-(4-hydroxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 134140486
λ2-plumbane;4-oxo-4-phenylbut-2-enoic acid
CID 173413891
(2E,4E)-5-(4-methoxyphenyl)-1-phenylpenta-2,4-dien-1-one
CID 10539553
(Z)-1-phenylpent-2-en-1-one
CID 91998885
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one?
The IUPAC name of 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one (CID 71349861) is 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one.
What is the SMILES notation for 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one?
The canonical SMILES for 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one is CSC(SC)=C(C)C=CC=CC(=O)c1ccccc1.
What is the InChIKey of 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one?
The InChIKey is LFSHJKJWSXHEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS2/c1-13(16(18-2)19-3)9-7-8-12-15(17)14-10-5-4-6-11-14/h4-12H,1-3H3.
What are the key properties of 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one?
6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one has a molecular weight of 290.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7,7-bis(methylsulfanyl)-1-phenylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 71349861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).