2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C14H16BrFOS2 — CID 115385935

IUPAC2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFOS2/c1-2-13-14(19-6-5-18-13)12(17)8-9-3-4-11(16)10(15)7-9/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyDRZJZZGBKQCKCG-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.33
Rot. Bonds4

About 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385935) has the molecular formula C14H16BrFOS2 and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID115385935
Molecular FormulaC14H16BrFOS2
Molecular Weight363.32 g/mol
Exact Mass361.98
IUPAC Name2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H16BrFOS2/c1-2-13-14(19-6-5-18-13)12(17)8-9-3-4-11(16)10(15)7-9/h3-4,7,13-14H,2,5-6,8H2,1H3
InChIKeyDRZJZZGBKQCKCG-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
CID 113299254
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1-(3-aminocyclopentyl)-2-(3-bromo-4-fluorophenyl)ethanone
CID 116587183
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
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CID 116550272
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CID 116551731
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CID 114964774
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
N'-[2-(3-bromo-4-fluorophenyl)acetyl]-4-ethylbenzohydrazide
CID 55857179
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
2-(3-bromo-4-fluorophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553066
2-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111434111

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 115385935) is 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCC1SCCSC1C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is DRZJZZGBKQCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFOS2/c1-2-13-14(19-6-5-18-13)12(17)8-9-3-4-11(16)10(15)7-9/h3-4,7,13-14H,2,5-6,8H2,1H3.
What are the key properties of 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 363.32 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).