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

C6H7ClN2OS — CID 43445832

IUPAC2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCl)[nH]1
InChIInChI=1S/C6H7ClN2OS/c7-2-4-11-6-8-3-1-5(10)9-6/h1,3H,2,4H2,(H,8,9,10)
InChIKeyNGIBGDVJYCEKBH-UHFFFAOYSA-N
MW190.66 g/mol
LogP1.10
Rot. Bonds3

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

2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 43445832) has the molecular formula C6H7ClN2OS and a molecular weight of 190.66 g/mol. Its IUPAC name is 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID43445832
Molecular FormulaC6H7ClN2OS
Molecular Weight190.66 g/mol
Exact Mass190.00
IUPAC Name2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCl)[nH]1
InChIInChI=1S/C6H7ClN2OS/c7-2-4-11-6-8-3-1-5(10)9-6/h1,3H,2,4H2,(H,8,9,10)
InChIKeyNGIBGDVJYCEKBH-UHFFFAOYSA-N
XLogP1.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.66
LogP ≤ 51.10
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)-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one (CID 43445832) is 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is O=c1ccnc(SCCCl)[nH]1.
What is the InChIKey of 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is NGIBGDVJYCEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2OS/c7-2-4-11-6-8-3-1-5(10)9-6/h1,3H,2,4H2,(H,8,9,10).
What are the key properties of 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one?
2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 190.66 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 43445832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).