2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone

C12H12Cl2O2S — CID 104693468

IUPAC2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)C1CCOC1
InChIInChI=1S/C12H12Cl2O2S/c13-9-1-2-10(14)12(5-9)17-7-11(15)8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2
InChIKeyPNCTVZAIGXSYBF-UHFFFAOYSA-N
MW291.20 g/mol
LogP3.69
Rot. Bonds4

About 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone

2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone (PubChem CID 104693468) has the molecular formula C12H12Cl2O2S and a molecular weight of 291.20 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
PubChem CID104693468
Molecular FormulaC12H12Cl2O2S
Molecular Weight291.20 g/mol
Exact Mass289.99
IUPAC Name2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
SMILESO=C(CSc1cc(Cl)ccc1Cl)C1CCOC1
InChIInChI=1S/C12H12Cl2O2S/c13-9-1-2-10(14)12(5-9)17-7-11(15)8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2
InChIKeyPNCTVZAIGXSYBF-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693415
2-(3-methylphenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 66087155
2-(2,6-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 63563601
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 66032727
2-(5-chloro-2-methylphenoxy)-1-(oxolan-3-yl)ethanone
CID 104752130
2-(2,3-dichlorophenyl)-1-(oxolan-3-yl)ethanone
CID 107307902
2-[1-(3-chlorophenyl)ethyl-methylamino]-1-(oxolan-3-yl)ethanone
CID 104750700
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide
CID 91641622
2-(1,3-oxazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethanone
CID 106924005
2-(5-methylpyrimidin-2-yl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693508

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The IUPAC name of 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone (CID 104693468) is 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone.
What is the SMILES notation for 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The canonical SMILES for 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone is O=C(CSc1cc(Cl)ccc1Cl)C1CCOC1.
What is the InChIKey of 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
The InChIKey is PNCTVZAIGXSYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O2S/c13-9-1-2-10(14)12(5-9)17-7-11(15)8-3-4-16-6-8/h1-2,5,8H,3-4,6-7H2.
What are the key properties of 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone?
2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone has a molecular weight of 291.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone is sourced from PubChem (CID 104693468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).