1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone

C36H50O2S — CID 88620573

IUPAC1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
SMILESCCCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2cc(C(C)=O)cc(C(C)=O)c2)cc1
InChIInChI=1S/C36H50O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-20-23-33(24-21-31)36(39)25-22-32-26-34(29(2)37)28-35(27-32)30(3)38/h20-28H,4-19H2,1-3H3
InChIKeyFXPNRJLRUIVZQS-UHFFFAOYSA-N
MW546.86 g/mol
LogP10.94
Rot. Bonds21

About 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone

1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone (PubChem CID 88620573) has the molecular formula C36H50O2S and a molecular weight of 546.86 g/mol. Its IUPAC name is 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
PubChem CID88620573
Molecular FormulaC36H50O2S
Molecular Weight546.86 g/mol
Exact Mass546.35
IUPAC Name1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone
SMILESCCCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2cc(C(C)=O)cc(C(C)=O)c2)cc1
InChIInChI=1S/C36H50O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-20-23-33(24-21-31)36(39)25-22-32-26-34(29(2)37)28-35(27-32)30(3)38/h20-28H,4-19H2,1-3H3
InChIKeyFXPNRJLRUIVZQS-UHFFFAOYSA-N
XLogP10.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.86
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(2,4-dipropylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620928
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
3-(3,5-dioctoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54056106
1-(4-butylphenyl)-3-(3-chlorophenyl)prop-2-ene-1-thione
CID 88620780
1-(4-hexylphenyl)-3-(2,3,5-trifluorophenyl)prop-2-ene-1-thione
CID 154256554
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
3-(2-propylphenyl)-1-(4-tetradecylphenyl)prop-2-ene-1-thione
CID 88620581
3-(4-dodecoxyphenyl)-1-(4-propylphenyl)prop-2-ene-1-thione
CID 54560873
3-[3,4-di(tridecoxy)phenyl]-1-[4-(4-methylpentyl)phenyl]prop-2-ene-1-thione
CID 154242039
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone (CID 88620573) is 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone is CCCCCCCCCCCCCCCCCc1ccc(C(=S)C=Cc2cc(C(C)=O)cc(C(C)=O)c2)cc1.
What is the InChIKey of 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone?
The InChIKey is FXPNRJLRUIVZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31-20-23-33(24-21-31)36(39)25-22-32-26-34(29(2)37)28-35(27-32)30(3)38/h20-28H,4-19H2,1-3H3.
What are the key properties of 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone?
1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone has a molecular weight of 546.86 g/mol, XLogP of 10.94, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-acetyl-5-[3-(4-heptadecylphenyl)-3-sulfanylideneprop-1-enyl]phenyl]ethanone is sourced from PubChem (CID 88620573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).