2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

C14H16ClFOS2 — CID 113299304

IUPAC2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFOS2/c1-2-13-14(19-7-6-18-13)12(17)8-9-10(15)4-3-5-11(9)16/h3-5,13-14H,2,6-8H2,1H3
InChIKeyVUIFGMZBHQWOHX-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.22
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone

2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (PubChem CID 113299304) has the molecular formula C14H16ClFOS2 and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
PubChem CID113299304
Molecular FormulaC14H16ClFOS2
Molecular Weight318.87 g/mol
Exact Mass318.03
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
SMILESCCC1SCCSC1C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H16ClFOS2/c1-2-13-14(19-7-6-18-13)12(17)8-9-10(15)4-3-5-11(9)16/h3-5,13-14H,2,6-8H2,1H3
InChIKeyVUIFGMZBHQWOHX-UHFFFAOYSA-N
XLogP4.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-(4-methylpyrrolidin-3-yl)ethanone
CID 116572464
2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972598
2-(2-chloro-6-fluorophenyl)-1-(4-ethylphenyl)ethanone
CID 43160436
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
1-(1-aminocyclopropyl)-2-(2-chloro-6-fluorophenyl)ethanone
CID 116576500
N-(2-amino-2-methylpropyl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 81483240
1-(2-chloro-6-fluorophenyl)-3-methoxypentan-2-one
CID 116707234
2-(2-chloro-6-fluorophenyl)-1-(oxan-3-yl)ethanone
CID 63013840
2-(2-chloro-6-fluorophenyl)-1-(oxan-2-yl)ethanone
CID 55047758
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
CID 103451311
1-(2-chloro-6-fluorophenyl)-5-methylhex-5-en-2-one
CID 114473539
(Z)-3-[(2-chloro-6-fluorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82089059

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone (CID 113299304) is 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is CCC1SCCSC1C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
The InChIKey is VUIFGMZBHQWOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFOS2/c1-2-13-14(19-7-6-18-13)12(17)8-9-10(15)4-3-5-11(9)16/h3-5,13-14H,2,6-8H2,1H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone?
2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone has a molecular weight of 318.87 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 113299304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).