2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

C13H15ClOS2 — CID 115385760

IUPAC2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H15ClOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyHXTOJQAIAXNYTE-UHFFFAOYSA-N
MW286.85 g/mol
LogP3.69
Rot. Bonds3

About 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone

2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (PubChem CID 115385760) has the molecular formula C13H15ClOS2 and a molecular weight of 286.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
PubChem CID115385760
Molecular FormulaC13H15ClOS2
Molecular Weight286.85 g/mol
Exact Mass286.03
IUPAC Name2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone
SMILESCC1SCCSC1C(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H15ClOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3
InChIKeyHXTOJQAIAXNYTE-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
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CID 79077716
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CID 82083749
3-[2-(3-chlorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779623
2-(3-chlorophenyl)-1-morpholin-2-ylethanone
CID 116561676
(E)-1-(3-chlorophenyl)pent-3-en-2-one
CID 103453403
N-(azetidin-3-yl)-2-(3-chlorophenyl)-N-methylacetamide
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1-(3-chlorophenyl)-3-cyclopentylpropan-2-one
CID 62504262

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The IUPAC name of 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone (CID 115385760) is 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone.
What is the SMILES notation for 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The canonical SMILES for 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is CC1SCCSC1C(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
The InChIKey is HXTOJQAIAXNYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClOS2/c1-9-13(17-6-5-16-9)12(15)8-10-3-2-4-11(14)7-10/h2-4,7,9,13H,5-6,8H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone?
2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone has a molecular weight of 286.85 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethanone is sourced from PubChem (CID 115385760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).