6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

C9H13ClN2OS — CID 114582301

IUPAC6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2OS/c1-2-14-5-3-4-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3
InChIKeyPIKKCACMQQLFRP-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.04
Rot. Bonds5

About 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one

6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (PubChem CID 114582301) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
PubChem CID114582301
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C9H13ClN2OS/c1-2-14-5-3-4-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3
InChIKeyPIKKCACMQQLFRP-UHFFFAOYSA-N
XLogP2.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.04
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

3-(3-Ethylsulfanylpropyl)-6-methylpyrimidin-4-one
CID 103867560
6-Chloro-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728640
6-Chloro-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728641
3-(2-Tert-butylsulfonylethyl)-6-chloropyrimidin-4-one
CID 106728642
6-Chloro-2-methyl-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114581700
6-Chloro-3-(3-ethylsulfonylpropyl)-2-methylpyrimidin-4-one
CID 114581794
6-Chloro-3-(3-ethylsulfanylpropyl)-2-methylpyrimidin-4-one
CID 114581868
6-Chloro-3-(2-ethylsulfanylethyl)-2-methylpyrimidin-4-one
CID 114581939
6-Chloro-2-methyl-3-(2-methylsulfanylethyl)pyrimidin-4-one
CID 114581973
6-Chloro-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114582019
6-Chloro-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114582127
6-Chloro-3-(3-ethylsulfonylpropyl)pyrimidin-4-one
CID 114582223

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one (CID 114582301) is 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is CCSCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
The InChIKey is PIKKCACMQQLFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-2-14-5-3-4-12-7-11-8(10)6-9(12)13/h6-7H,2-5H2,1H3.
What are the key properties of 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one?
6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one has a molecular weight of 232.74 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-ethylsulfanylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114582301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).