4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine

C7H8ClIN2S — CID 66291847

IUPAC4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine
SMILESCCSCc1ncc(I)c(Cl)n1
InChIInChI=1S/C7H8ClIN2S/c1-2-12-4-6-10-3-5(9)7(8)11-6/h3H,2,4H2,1H3
InChIKeySTNVARPQFLKAHL-UHFFFAOYSA-N
MW314.58 g/mol
LogP2.99
Rot. Bonds3

About 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine

4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine (PubChem CID 66291847) has the molecular formula C7H8ClIN2S and a molecular weight of 314.58 g/mol. Its IUPAC name is 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine.

Molecular Properties

Compound Name4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine
PubChem CID66291847
Molecular FormulaC7H8ClIN2S
Molecular Weight314.58 g/mol
Exact Mass313.91
IUPAC Name4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine
SMILESCCSCc1ncc(I)c(Cl)n1
InChIInChI=1S/C7H8ClIN2S/c1-2-12-4-6-10-3-5(9)7(8)11-6/h3H,2,4H2,1H3
InChIKeySTNVARPQFLKAHL-UHFFFAOYSA-N
XLogP2.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine?
The IUPAC name of 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine (CID 66291847) is 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine.
What is the SMILES notation for 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine?
The canonical SMILES for 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine is CCSCc1ncc(I)c(Cl)n1.
What is the InChIKey of 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine?
The InChIKey is STNVARPQFLKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClIN2S/c1-2-12-4-6-10-3-5(9)7(8)11-6/h3H,2,4H2,1H3.
What are the key properties of 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine?
4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine has a molecular weight of 314.58 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(ethylsulfanylmethyl)-5-iodopyrimidine is sourced from PubChem (CID 66291847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).