1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one

C14H16Cl2O3S — CID 64641187

IUPAC1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1Cl)S(=O)C1CCOCC1
InChIInChI=1S/C14H16Cl2O3S/c1-9(20(18)11-4-6-19-7-5-11)14(17)12-3-2-10(15)8-13(12)16/h2-3,8-9,11H,4-7H2,1H3
InChIKeyHARXROCTQQDQRU-UHFFFAOYSA-N
MW335.25 g/mol
LogP3.49
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one

1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one (PubChem CID 64641187) has the molecular formula C14H16Cl2O3S and a molecular weight of 335.25 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one
PubChem CID64641187
Molecular FormulaC14H16Cl2O3S
Molecular Weight335.25 g/mol
Exact Mass334.02
IUPAC Name1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one
SMILESCC(C(=O)c1ccc(Cl)cc1Cl)S(=O)C1CCOCC1
InChIInChI=1S/C14H16Cl2O3S/c1-9(20(18)11-4-6-19-7-5-11)14(17)12-3-2-10(15)8-13(12)16/h2-3,8-9,11H,4-7H2,1H3
InChIKeyHARXROCTQQDQRU-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one (CID 64641187) is 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one is CC(C(=O)c1ccc(Cl)cc1Cl)S(=O)C1CCOCC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one?
The InChIKey is HARXROCTQQDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2O3S/c1-9(20(18)11-4-6-19-7-5-11)14(17)12-3-2-10(15)8-13(12)16/h2-3,8-9,11H,4-7H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one?
1-(2,4-dichlorophenyl)-2-(oxan-4-ylsulfinyl)propan-1-one has a molecular weight of 335.25 g/mol, XLogP of 3.49, 4 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-(oxan-4-ylsulfinyl)propan-1-one is sourced from PubChem (CID 64641187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).