1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C13H14Cl2O2S — CID 106495124

IUPAC1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O2S/c14-9-3-4-11(12(15)6-9)13(16)8-18-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLBRDOESYHLKSLD-UHFFFAOYSA-N
MW305.23 g/mol
LogP4.09
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495124) has the molecular formula C13H14Cl2O2S and a molecular weight of 305.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495124
Molecular FormulaC13H14Cl2O2S
Molecular Weight305.23 g/mol
Exact Mass304.01
IUPAC Name1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H14Cl2O2S/c14-9-3-4-11(12(15)6-9)13(16)8-18-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2
InChIKeyLBRDOESYHLKSLD-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
4-chloro-2-(oxolan-2-ylmethylsulfanyl)benzoic acid
CID 106495939
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(2,4-dichlorophenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752435
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
2,4-dichloro-N-[(4-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 19118825
N-(5-amino-2-chlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)acetamide
CID 106494309
1-[2-chloro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanone
CID 106494659
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495123
2,4-dichloro-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]benzamide
CID 40740660

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495124) is 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCO1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is LBRDOESYHLKSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O2S/c14-9-3-4-11(12(15)6-9)13(16)8-18-7-10-2-1-5-17-10/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone has a molecular weight of 305.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).