7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione

C19H18O3S2 — CID 42611612

IUPAC7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione
SMILESO=C1CC(c2ccccc2)C2(CC1=C1SCCS1)C(=O)CCC2=O
InChIInChI=1S/C19H18O3S2/c20-15-10-14(12-4-2-1-3-5-12)19(16(21)6-7-17(19)22)11-13(15)18-23-8-9-24-18/h1-5,14H,6-11H2
InChIKeySQTJDTRJXFPKKG-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.74
Rot. Bonds1

About 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione

7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione (PubChem CID 42611612) has the molecular formula C19H18O3S2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione.

Molecular Properties

Compound Name7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione
PubChem CID42611612
Molecular FormulaC19H18O3S2
Molecular Weight358.48 g/mol
Exact Mass358.07
IUPAC Name7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione
SMILESO=C1CC(c2ccccc2)C2(CC1=C1SCCS1)C(=O)CCC2=O
InChIInChI=1S/C19H18O3S2/c20-15-10-14(12-4-2-1-3-5-12)19(16(21)6-7-17(19)22)11-13(15)18-23-8-9-24-18/h1-5,14H,6-11H2
InChIKeySQTJDTRJXFPKKG-UHFFFAOYSA-N
XLogP3.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-(1,3-dithiolan-2-ylidene)-11-(4-methoxyphenyl)-3,3-dimethylspiro[5.5]undecane-1,5,9-trione
CID 42612768
8-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
CID 42611410
2-phenylspiro[2.4]heptane-4,7-dione
CID 132603438
(2S,3R)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one
CID 2470449
(2S,3S)-7-(1,3-dithian-2-ylidene)-2-phenylspiro[2.5]octan-8-one
CID 2470453
(7R,11S)-7-(4-chlorophenyl)-10-(1,3-dithiolan-2-ylidene)-3,3-dimethyl-11-(4-nitrophenyl)spiro[5.5]undecane-1,5,9-trione
CID 42611509
2,2-diethyl-3-(4-phenylphenyl)cyclobutan-1-one
CID 81416301
2-(1,3-dithiolan-2-ylidene)indene-1,3-dione
CID 821563
(4S)-8-(1,3-dithian-2-ylidene)-4-phenyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 2468292
1-phenyl-1,2,4,5,6,7,8,9-octahydrocyclopenta[8]annulen-3-one
CID 24975573
(7R,11R)-3,3-dimethyl-7,11-diphenylspiro[5.5]undecane-1,5,9-trione
CID 92982423
2,2,3-triphenylcyclopentan-1-one
CID 90111687

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione?
The IUPAC name of 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione (CID 42611612) is 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione.
What is the SMILES notation for 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione?
The canonical SMILES for 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione is O=C1CC(c2ccccc2)C2(CC1=C1SCCS1)C(=O)CCC2=O.
What is the InChIKey of 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione?
The InChIKey is SQTJDTRJXFPKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S2/c20-15-10-14(12-4-2-1-3-5-12)19(16(21)6-7-17(19)22)11-13(15)18-23-8-9-24-18/h1-5,14H,6-11H2.
What are the key properties of 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione?
7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione has a molecular weight of 358.48 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dithiolan-2-ylidene)-10-phenylspiro[4.5]decane-1,4,8-trione is sourced from PubChem (CID 42611612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).