2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol

C12H14Cl2O3S — CID 115336404

IUPAC2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H14Cl2O3S/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-18(16,17)7-8/h1-2,5,8,12,15H,3-4,6-7H2
InChIKeyIGDUHMTYBNPNBW-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.33
Rot. Bonds3

About 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol

2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol (PubChem CID 115336404) has the molecular formula C12H14Cl2O3S and a molecular weight of 309.21 g/mol. Its IUPAC name is 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol.

Molecular Properties

Compound Name2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
PubChem CID115336404
Molecular FormulaC12H14Cl2O3S
Molecular Weight309.21 g/mol
Exact Mass308.00
IUPAC Name2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol
SMILESO=S1(=O)CCC(C(O)Cc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C12H14Cl2O3S/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-18(16,17)7-8/h1-2,5,8,12,15H,3-4,6-7H2
InChIKeyIGDUHMTYBNPNBW-UHFFFAOYSA-N
XLogP2.33
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclobutyl-2-(2,5-dichlorophenyl)ethanol
CID 65321223
1-cycloheptyl-2-(2,5-dichlorophenyl)ethanol
CID 65399864
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66024303
2-(2,5-dichlorophenyl)-1-(4,4-difluorocyclohexyl)ethanol
CID 105100405
2-(2,5-dichlorophenyl)-1-(2,3-dihydro-1H-inden-2-yl)ethanol
CID 65411173
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-methylethanamine
CID 103049012
3-[1-bromo-3-(5-chloro-2-fluorophenyl)propan-2-yl]thiolane 1,1-dioxide
CID 103051314
1-(2,5-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105102489
2-(5-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)ethanol
CID 115336371
1-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenyl)ethanol
CID 64904593
2-(5-chloro-2-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)-N-ethylethanamine
CID 103049013
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The IUPAC name of 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol (CID 115336404) is 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol.
What is the SMILES notation for 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The canonical SMILES for 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol is O=S1(=O)CCC(C(O)Cc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
The InChIKey is IGDUHMTYBNPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3S/c13-10-1-2-11(14)9(5-10)6-12(15)8-3-4-18(16,17)7-8/h1-2,5,8,12,15H,3-4,6-7H2.
What are the key properties of 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol?
2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol has a molecular weight of 309.21 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanol is sourced from PubChem (CID 115336404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).