1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C14H12Cl2N2OS — CID 974963

IUPAC1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3
InChIKeyCIDGSYOLFSUAOX-UHFFFAOYSA-N
MW327.24 g/mol
LogP4.38
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 974963) has the molecular formula C14H12Cl2N2OS and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID974963
Molecular FormulaC14H12Cl2N2OS
Molecular Weight327.24 g/mol
Exact Mass326.00
IUPAC Name1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3
InChIKeyCIDGSYOLFSUAOX-UHFFFAOYSA-N
XLogP4.38
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 974963) is 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)c2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is CIDGSYOLFSUAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2OS/c1-8-5-9(2)18-14(17-8)20-7-13(19)11-4-3-10(15)6-12(11)16/h3-6H,7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 327.24 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 974963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).