1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone

C15H10BrNOS2 — CID 15485913

IUPAC1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone
SMILESO=C(C(=C1SCS1)c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H10BrNOS2/c16-12-3-1-2-11(8-12)14(18)13(15-19-9-20-15)10-4-6-17-7-5-10/h1-8H,9H2
InChIKeyFASCDUKNYCSLQO-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.83
Rot. Bonds3

About 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone

1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone (PubChem CID 15485913) has the molecular formula C15H10BrNOS2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone
PubChem CID15485913
Molecular FormulaC15H10BrNOS2
Molecular Weight364.29 g/mol
Exact Mass362.94
IUPAC Name1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone
SMILESO=C(C(=C1SCS1)c1ccncc1)c1cccc(Br)c1
InChIInChI=1S/C15H10BrNOS2/c16-12-3-1-2-11(8-12)14(18)13(15-19-9-20-15)10-4-6-17-7-5-10/h1-8H,9H2
InChIKeyFASCDUKNYCSLQO-UHFFFAOYSA-N
XLogP4.83
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-2-(2-chloro-4-pyridinyl)ethane-1,2-dione
CID 86621740
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6872195
[(E)-1-pyridin-4-ylethylideneamino] 3-bromobenzoate
CID 7774465
(3-bromophenyl)-pyridin-3-ylmethanone
CID 12930026
(3,5-dibromophenyl)-pyridin-4-ylmethanone
CID 19711365
1-(3-bromophenyl)-3-thiomorpholin-4-ylpropan-1-one
CID 55094321
1-(3-bromophenyl)-2-(1H-pyrrol-3-yl)ethane-1,2-dione
CID 59772668
(3-bromophenyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533249
3-bromo-N-[(E)-pyridin-4-ylmethylideneamino]benzamide
CID 6870510
2-bromo-1-(3-bromophenyl)-2-methylpropan-1-one
CID 95403688
1-(3-bromophenyl)-2,2-difluoroethanone
CID 86650253

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone (CID 15485913) is 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone is O=C(C(=C1SCS1)c1ccncc1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone?
The InChIKey is FASCDUKNYCSLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNOS2/c16-12-3-1-2-11(8-12)14(18)13(15-19-9-20-15)10-4-6-17-7-5-10/h1-8H,9H2.
What are the key properties of 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone?
1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone has a molecular weight of 364.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1,3-dithietan-2-ylidene)-2-pyridin-4-ylethanone is sourced from PubChem (CID 15485913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).