5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

C9H12Cl2N2OS — CID 114583163

IUPAC5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyUXUHXXZUTGYHQH-UHFFFAOYSA-N
MW267.18 g/mol
LogP2.69
Rot. Bonds5

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

5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114583163) has the molecular formula C9H12Cl2N2OS and a molecular weight of 267.18 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
PubChem CID114583163
Molecular FormulaC9H12Cl2N2OS
Molecular Weight267.18 g/mol
Exact Mass266.00
IUPAC Name5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H12Cl2N2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyUXUHXXZUTGYHQH-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582301
6-Chloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114582380
5-Amino-6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
CID 114582735
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-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114583089
5,6-Dichloro-3-(2-ethylsulfonylethyl)pyrimidin-4-one
CID 114583141
5,6-Dichloro-3-(2-ethylsulfanylethyl)pyrimidin-4-one
CID 114583234

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (CID 114583163) is 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is CCSCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is UXUHXXZUTGYHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2OS/c1-2-15-5-3-4-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 267.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114583163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).