2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione

C21H18O2S2 — CID 5075260

IUPAC2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCc1ccc(C=CC(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C21H18O2S2/c1-15-7-9-16(10-8-15)11-12-18(22)19(21-24-13-14-25-21)20(23)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
InChIKeyMNUCOEPRCPNZNX-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.15
Rot. Bonds5

About 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione

2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione (PubChem CID 5075260) has the molecular formula C21H18O2S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
PubChem CID5075260
Molecular FormulaC21H18O2S2
Molecular Weight366.51 g/mol
Exact Mass366.07
IUPAC Name2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
SMILESCc1ccc(C=CC(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1
InChIInChI=1S/C21H18O2S2/c1-15-7-9-16(10-8-15)11-12-18(22)19(21-24-13-14-25-21)20(23)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3
InChIKeyMNUCOEPRCPNZNX-UHFFFAOYSA-N
XLogP5.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
(E)-2-(1,3-dithian-2-ylidene)-5-(furan-2-yl)-1-phenylpent-4-ene-1,3-dione
CID 1269928
(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
(E)-5-(2-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 15112298
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
2-(1,3-dithiolan-2-ylidene)-1-phenylpropan-1-one
CID 125483616
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-5-phenylpent-4-enenitrile
CID 102424246
(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
CID 6268148
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione (CID 5075260) is 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione is Cc1ccc(C=CC(=O)C(C(=O)c2ccccc2)=C2SCCS2)cc1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
The InChIKey is MNUCOEPRCPNZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O2S2/c1-15-7-9-16(10-8-15)11-12-18(22)19(21-24-13-14-25-21)20(23)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione?
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione has a molecular weight of 366.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione is sourced from PubChem (CID 5075260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).