5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

C7H9ClN2OS — CID 10703406

IUPAC5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCCl
InChIInChI=1S/C7H9ClN2OS/c1-4-5(2-3-8)6(11)10-7(12)9-4/h2-3H2,1H3,(H2,9,10,11,12)
InChIKeyFPJIAGFDTRUZPC-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.52
Rot. Bonds2

About 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one

5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 10703406) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID10703406
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCCl
InChIInChI=1S/C7H9ClN2OS/c1-4-5(2-3-8)6(11)10-7(12)9-4/h2-3H2,1H3,(H2,9,10,11,12)
InChIKeyFPJIAGFDTRUZPC-UHFFFAOYSA-N
XLogP1.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 10703406) is 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH]c(=S)[nH]c(=O)c1CCCl.
What is the InChIKey of 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is FPJIAGFDTRUZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-4-5(2-3-8)6(11)10-7(12)9-4/h2-3H2,1H3,(H2,9,10,11,12).
What are the key properties of 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 204.68 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 10703406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).