2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone

C12H12Cl2OS2 — CID 79972598

IUPAC2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CSCCS1
InChIInChI=1S/C12H12Cl2OS2/c13-9-2-1-3-10(14)8(9)6-11(15)12-7-16-4-5-17-12/h1-3,12H,4-7H2
InChIKeyXMFALRFHUDJYKC-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.95
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone

2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone (PubChem CID 79972598) has the molecular formula C12H12Cl2OS2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
PubChem CID79972598
Molecular FormulaC12H12Cl2OS2
Molecular Weight307.27 g/mol
Exact Mass305.97
IUPAC Name2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)C1CSCCS1
InChIInChI=1S/C12H12Cl2OS2/c13-9-2-1-3-10(14)8(9)6-11(15)12-7-16-4-5-17-12/h1-3,12H,4-7H2
InChIKeyXMFALRFHUDJYKC-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-(1,4-dithian-2-yl)ethanone
CID 79971128
2-(2-bromophenyl)-1-(1,4-dithian-2-yl)ethanone
CID 79972243
(2,3-dichlorophenyl)-(1,4-dithian-2-yl)methanone
CID 79973397
1-(1,4-dithian-2-yl)-2-(4-iodophenyl)ethanone
CID 79970612
1-(1,4-dithian-2-yl)-2-(5-ethylthiophen-2-yl)ethanone
CID 79973600
2-(2-chloro-6-fluorophenyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 113299304
2-(2,6-dichlorophenyl)-1-(2-methylcyclopropyl)ethanone
CID 65420161
2-(2,6-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxathiin-2-yl)ethanone
CID 106600667
2-(2-amino-4-pyridinyl)-1-(1,4-dithian-2-yl)ethanone
CID 79971866
2-(2,6-dichlorophenyl)-1-(2,2-dimethylcyclopropyl)ethanone
CID 107003830
2-(2-chlorophenyl)-1-[(2S)-thiolan-2-yl]ethanone
CID 124512685
(3-chlorothiophen-2-yl)-(1,4-dithian-2-yl)methanone
CID 107359400

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone (CID 79972598) is 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone is O=C(Cc1c(Cl)cccc1Cl)C1CSCCS1.
What is the InChIKey of 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone?
The InChIKey is XMFALRFHUDJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2OS2/c13-9-2-1-3-10(14)8(9)6-11(15)12-7-16-4-5-17-12/h1-3,12H,4-7H2.
What are the key properties of 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone?
2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone has a molecular weight of 307.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-1-(1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 79972598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).