5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one

C7H8Cl2N2OS — CID 114583268

IUPAC5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H8Cl2N2OS/c1-13-3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyCSSJBRPNXZYOQM-UHFFFAOYSA-N
MW239.13 g/mol
LogP1.91
Rot. Bonds3

About 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one

5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one (PubChem CID 114583268) has the molecular formula C7H8Cl2N2OS and a molecular weight of 239.13 g/mol. Its IUPAC name is 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
PubChem CID114583268
Molecular FormulaC7H8Cl2N2OS
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCSCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C7H8Cl2N2OS/c1-13-3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3
InChIKeyCSSJBRPNXZYOQM-UHFFFAOYSA-N
XLogP1.91
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-Dichloro-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114583103
5,6-Dichloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728646
5,6-Dichloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728647
3-(2-Tert-butylsulfonylethyl)-5,6-dichloropyrimidin-4-one
CID 106728648
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114582380
6-Chloro-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114582413
5,6-Dichloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582887
5,6-Dichloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582995
5,6-Dichloro-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114583022
5,6-Dichloro-3-ethylpyrimidin-4-one
CID 114583106
5,6-Dichloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
CID 114583141

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one (CID 114583268) is 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one is CSCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The InChIKey is CSSJBRPNXZYOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2OS/c1-13-3-2-11-4-10-6(9)5(8)7(11)12/h4H,2-3H2,1H3.
What are the key properties of 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one?
5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one has a molecular weight of 239.13 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(2-methylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 114583268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).