3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

C13H16Cl2O3S — CID 66024303

IUPAC3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H16Cl2O3S/c14-12-2-1-9(13(15)6-12)5-11(7-16)10-3-4-19(17,18)8-10/h1-2,6,10-11,16H,3-5,7-8H2
InChIKeyJYWJVXSXZYXPKI-UHFFFAOYSA-N
MW323.24 g/mol
LogP2.58
Rot. Bonds4

About 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol

3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (PubChem CID 66024303) has the molecular formula C13H16Cl2O3S and a molecular weight of 323.24 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
PubChem CID66024303
Molecular FormulaC13H16Cl2O3S
Molecular Weight323.24 g/mol
Exact Mass322.02
IUPAC Name3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
SMILESO=S1(=O)CCC(C(CO)Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C13H16Cl2O3S/c14-12-2-1-9(13(15)6-12)5-11(7-16)10-3-4-19(17,18)8-10/h1-2,6,10-11,16H,3-5,7-8H2
InChIKeyJYWJVXSXZYXPKI-UHFFFAOYSA-N
XLogP2.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol (CID 66024303) is 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is O=S1(=O)CCC(C(CO)Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
The InChIKey is JYWJVXSXZYXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O3S/c14-12-2-1-9(13(15)6-12)5-11(7-16)10-3-4-19(17,18)8-10/h1-2,6,10-11,16H,3-5,7-8H2.
What are the key properties of 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol?
3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol has a molecular weight of 323.24 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol is sourced from PubChem (CID 66024303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).