2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one

C7H9ClN2OS — CID 135934704

IUPAC2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCl)n1
InChIInChI=1S/C7H9ClN2OS/c1-5-4-6(11)10-7(9-5)12-3-2-8/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyNIKDHWXIIOHILQ-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.41
Rot. Bonds3

About 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one

2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135934704) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135934704
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCCCl)n1
InChIInChI=1S/C7H9ClN2OS/c1-5-4-6(11)10-7(9-5)12-3-2-8/h4H,2-3H2,1H3,(H,9,10,11)
InChIKeyNIKDHWXIIOHILQ-UHFFFAOYSA-N
XLogP1.41
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one (CID 135934704) is 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCCCl)n1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is NIKDHWXIIOHILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-5-4-6(11)10-7(9-5)12-3-2-8/h4H,2-3H2,1H3,(H,9,10,11).
What are the key properties of 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one?
2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 204.68 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135934704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).