(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone

C11H9BrF2OS2 — CID 106941806

IUPAC(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CSCCS1
InChIInChI=1S/C11H9BrF2OS2/c12-6-1-2-7(13)9(10(6)14)11(15)8-5-16-3-4-17-8/h1-2,8H,3-5H2
InChIKeySSRDQQJJJGFTRO-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.76
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone

(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone (PubChem CID 106941806) has the molecular formula C11H9BrF2OS2 and a molecular weight of 339.23 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
PubChem CID106941806
Molecular FormulaC11H9BrF2OS2
Molecular Weight339.23 g/mol
Exact Mass337.92
IUPAC Name(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone
SMILESO=C(c1c(F)ccc(Br)c1F)C1CSCCS1
InChIInChI=1S/C11H9BrF2OS2/c12-6-1-2-7(13)9(10(6)14)11(15)8-5-16-3-4-17-8/h1-2,8H,3-5H2
InChIKeySSRDQQJJJGFTRO-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944074
(3-bromo-2,6-difluorophenyl)-pyrrolidin-3-ylmethanone
CID 106944034
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 106941683
2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972243
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
1-(3-bromo-2,6-difluorophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 106944374
1,4-dithian-2-yl-(4-ethylphenyl)methanone
CID 79972415
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
CID 107359400
(3,4-dimethylphenyl)-(1,4-dithian-2-yl)methanone
CID 79973595

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone (CID 106941806) is (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone is O=C(c1c(F)ccc(Br)c1F)C1CSCCS1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone?
The InChIKey is SSRDQQJJJGFTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2OS2/c12-6-1-2-7(13)9(10(6)14)11(15)8-5-16-3-4-17-8/h1-2,8H,3-5H2.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone?
(3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone has a molecular weight of 339.23 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 106941806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).