2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione

C25H20O2S — CID 135074905

IUPAC2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione
SMILESC#CCCC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20O2S/c1-2-3-19-23(26)25(24(27)20-13-7-4-8-14-20)28(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18H,3,19H2
InChIKeyDNJBCVWGSGTUAK-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.41
Rot. Bonds7

About 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione

2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione (PubChem CID 135074905) has the molecular formula C25H20O2S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione.

Molecular Properties

Compound Name2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione
PubChem CID135074905
Molecular FormulaC25H20O2S
Molecular Weight384.50 g/mol
Exact Mass384.12
IUPAC Name2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione
SMILESC#CCCC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20O2S/c1-2-3-19-23(26)25(24(27)20-13-7-4-8-14-20)28(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18H,3,19H2
InChIKeyDNJBCVWGSGTUAK-UHFFFAOYSA-N
XLogP5.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
2,3-Bis(phenylsulfanyl)naphthalene-1,4-dione
CID 15890879
Phenacyl phenyl sulfide
CID 85338
Bis(4-acetylphenyl)sulfide
CID 520243
1,4-Naphthalenedione, 2-(phenylthio)-
CID 622329
1-Phenylphenacyl sulfide
CID 315912
3-Isopropyl-4-(phenylthio)naphthalene-1,2-dione
CID 44409669
(E)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46933946
(Z)-1-(4-(Methylsulfonyl)phenyl)-2,3-diphenylprop-2-en-1-one
CID 46934094
1,2-Naphthoquinone, 4-(phenylthio)-
CID 617220
1-Propanone, 1,3-diphenyl-3-(phenylthio)-
CID 3753151

Frequently Asked Questions

What is the IUPAC name of 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione?
The IUPAC name of 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione (CID 135074905) is 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione.
What is the SMILES notation for 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione?
The canonical SMILES for 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione is C#CCCC(=O)C(C(=O)c1ccccc1)=S(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione?
The InChIKey is DNJBCVWGSGTUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O2S/c1-2-3-19-23(26)25(24(27)20-13-7-4-8-14-20)28(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h1,4-18H,3,19H2.
What are the key properties of 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione?
2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione has a molecular weight of 384.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphenyl-λ4-sulfanylidene)-1-phenylhept-6-yne-1,3-dione is sourced from PubChem (CID 135074905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).