4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one

C6H6ClIN2OS — CID 114599168

IUPAC4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1I
InChIInChI=1S/C6H6ClIN2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11)
InChIKeyMBEUSYABTBTQAW-UHFFFAOYSA-N
MW316.55 g/mol
LogP1.71
Rot. Bonds3

About 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one

4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 114599168) has the molecular formula C6H6ClIN2OS and a molecular weight of 316.55 g/mol. Its IUPAC name is 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
PubChem CID114599168
Molecular FormulaC6H6ClIN2OS
Molecular Weight316.55 g/mol
Exact Mass315.89
IUPAC Name4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(SCCCl)c1I
InChIInChI=1S/C6H6ClIN2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11)
InChIKeyMBEUSYABTBTQAW-UHFFFAOYSA-N
XLogP1.71
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.55
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one (CID 114599168) is 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(SCCCl)c1I.
What is the InChIKey of 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is MBEUSYABTBTQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClIN2OS/c7-1-2-12-6-4(8)5(11)9-3-10-6/h3H,1-2H2,(H,9,10,11).
What are the key properties of 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one?
4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 316.55 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethylsulfanyl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114599168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).