1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone

C11H9BrOS2 — CID 11312652

IUPAC1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone
SMILESO=C(C=C1SCCS1)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrOS2/c12-9-3-1-8(2-4-9)10(13)7-11-14-5-6-15-11/h1-4,7H,5-6H2
InChIKeyIZSQGQJVUQVSAY-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.95
Rot. Bonds2

About 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone

1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone (PubChem CID 11312652) has the molecular formula C11H9BrOS2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone
PubChem CID11312652
Molecular FormulaC11H9BrOS2
Molecular Weight301.23 g/mol
Exact Mass299.93
IUPAC Name1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone
SMILESO=C(C=C1SCCS1)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrOS2/c12-9-3-1-8(2-4-9)10(13)7-11-14-5-6-15-11/h1-4,7H,5-6H2
InChIKeyIZSQGQJVUQVSAY-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone (CID 11312652) is 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone is O=C(C=C1SCCS1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone?
The InChIKey is IZSQGQJVUQVSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrOS2/c12-9-3-1-8(2-4-9)10(13)7-11-14-5-6-15-11/h1-4,7H,5-6H2.
What are the key properties of 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone?
1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone has a molecular weight of 301.23 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(1,3-dithiolan-2-ylidene)ethanone is sourced from PubChem (CID 11312652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).