1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone

C15H15ClO3S2 — CID 162408968

IUPAC1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone
SMILESO=C(C(=C1SCCS1)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO3S2/c16-11-3-1-10(2-4-11)14(17)13(15-20-7-8-21-15)12-9-18-5-6-19-12/h1-4,12H,5-9H2
InChIKeyUGMZZQMNRYZVRM-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.63
Rot. Bonds3

About 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone

1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone (PubChem CID 162408968) has the molecular formula C15H15ClO3S2 and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone
PubChem CID162408968
Molecular FormulaC15H15ClO3S2
Molecular Weight342.87 g/mol
Exact Mass342.02
IUPAC Name1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone
SMILESO=C(C(=C1SCCS1)C1COCCO1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO3S2/c16-11-3-1-10(2-4-11)14(17)13(15-20-7-8-21-15)12-9-18-5-6-19-12/h1-4,12H,5-9H2
InChIKeyUGMZZQMNRYZVRM-UHFFFAOYSA-N
XLogP3.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone (CID 162408968) is 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone is O=C(C(=C1SCCS1)C1COCCO1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The InChIKey is UGMZZQMNRYZVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClO3S2/c16-11-3-1-10(2-4-11)14(17)13(15-20-7-8-21-15)12-9-18-5-6-19-12/h1-4,12H,5-9H2.
What are the key properties of 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone?
1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone has a molecular weight of 342.87 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(1,4-dioxan-2-yl)-2-(1,3-dithiolan-2-ylidene)ethanone is sourced from PubChem (CID 162408968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).