(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione

C18H18O2S2 — CID 11983786

IUPAC(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
SMILESCC(=O)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCS1
InChIInChI=1S/C18H18O2S2/c1-14(19)17(18-21-12-7-13-22-18)16(20)11-6-5-10-15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3/b10-5+,11-6+
InChIKeyQIPRNQMQRWHXKM-YOYBCKCWSA-N
MW330.47 g/mol
LogP4.50
Rot. Bonds5

About (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione

(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione (PubChem CID 11983786) has the molecular formula C18H18O2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione.

Molecular Properties

Compound Name(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
PubChem CID11983786
Molecular FormulaC18H18O2S2
Molecular Weight330.47 g/mol
Exact Mass330.07
IUPAC Name(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
SMILESCC(=O)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCS1
InChIInChI=1S/C18H18O2S2/c1-14(19)17(18-21-12-7-13-22-18)16(20)11-6-5-10-15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3/b10-5+,11-6+
InChIKeyQIPRNQMQRWHXKM-YOYBCKCWSA-N
XLogP4.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione with MolForge

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Related Compounds

(1E,3E,8E,10E)-6-(1,3-dithiepan-2-ylidene)-1,11-diphenylundeca-1,3,8,10-tetraene-5,7-dione
CID 6268148
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
CID 135002641
(1E,3E,7E,9E)-1,10-diphenyldeca-1,3,7,9-tetraene-5,6-dione
CID 6152775
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(E)-2-(1,3-dithian-2-ylidene)-5-(3-nitrophenyl)-3-oxopent-4-enoic acid
CID 71676144
(1Z,3Z,6Z,8E)-1,9-diphenylnona-1,3,6,8-tetraen-5-one
CID 51568438
2-(1,3-dithiolan-2-ylidene)-5-(4-methylphenyl)-1-phenylpent-4-ene-1,3-dione
CID 5075260
5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
N-hydroxy-7-phenylhepta-2,4,6-trienamide
CID 71362968
(5E,7E)-3-methylidene-8-phenylocta-1,5,7-trien-4-one
CID 142085099

Frequently Asked Questions

What is the IUPAC name of (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione?
The IUPAC name of (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione (CID 11983786) is (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione.
What is the SMILES notation for (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione?
The canonical SMILES for (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione is CC(=O)C(C(=O)/C=C/C=C/c1ccccc1)=C1SCCCS1.
What is the InChIKey of (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione?
The InChIKey is QIPRNQMQRWHXKM-YOYBCKCWSA-N. The full InChI is InChI=1S/C18H18O2S2/c1-14(19)17(18-21-12-7-13-22-18)16(20)11-6-5-10-15-8-3-2-4-9-15/h2-6,8-11H,7,12-13H2,1H3/b10-5+,11-6+.
What are the key properties of (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione?
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione has a molecular weight of 330.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione is sourced from PubChem (CID 11983786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).