(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione

C16H15ClO2S2 — CID 135002641

IUPAC(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
SMILESCC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCCS1
InChIInChI=1S/C16H15ClO2S2/c1-11(18)15(16-20-9-2-10-21-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyOSYYUCAWLIVIOF-VMPITWQZSA-N
MW338.88 g/mol
LogP4.59
Rot. Bonds4

About (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione

(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione (PubChem CID 135002641) has the molecular formula C16H15ClO2S2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
PubChem CID135002641
Molecular FormulaC16H15ClO2S2
Molecular Weight338.88 g/mol
Exact Mass338.02
IUPAC Name(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione
SMILESCC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCCS1
InChIInChI=1S/C16H15ClO2S2/c1-11(18)15(16-20-9-2-10-21-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-8H,2,9-10H2,1H3/b8-5+
InChIKeyOSYYUCAWLIVIOF-VMPITWQZSA-N
XLogP4.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.59
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

(Z)-5-(4-chlorophenyl)-2-(1,3-dithiolan-2-ylidene)-3-oxopent-4-enoic acid
CID 2459259
(5E,7E)-3-(1,3-dithian-2-ylidene)-8-phenylocta-5,7-diene-2,4-dione
CID 11983786
1,7-bis[4-(dimethylamino)phenyl]-4-(1,3-dithian-2-ylidene)hepta-1,6-diene-3,5-dione
CID 3671002
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
3-[4-carboxy-4-(1,3-dithian-2-ylidene)-3-oxobut-1-enyl]-N-hydroxybenzeneamine oxide
CID 163168107
(E)-2-(1,3-dithiolan-2-ylidene)-5-(4-methoxyphenyl)-1-phenylpent-4-ene-1,3-dione
CID 1269921
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
(E)-2-(1,3-dithiolan-2-ylidene)-3-oxo-N,5-diphenylpent-4-enamide
CID 11973820
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807

Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione?
The IUPAC name of (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione (CID 135002641) is (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione.
What is the SMILES notation for (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione?
The canonical SMILES for (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione is CC(=O)C(C(=O)/C=C/c1ccc(Cl)cc1)=C1SCCCS1.
What is the InChIKey of (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione?
The InChIKey is OSYYUCAWLIVIOF-VMPITWQZSA-N. The full InChI is InChI=1S/C16H15ClO2S2/c1-11(18)15(16-20-9-2-10-21-16)14(19)8-5-12-3-6-13(17)7-4-12/h3-8H,2,9-10H2,1H3/b8-5+.
What are the key properties of (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione?
(E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione has a molecular weight of 338.88 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-chlorophenyl)-3-(1,3-dithian-2-ylidene)hex-5-ene-2,4-dione is sourced from PubChem (CID 135002641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).