2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine

C9H12ClIN2S — CID 66293060

IUPAC2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine
SMILESCC(C)(C)SCc1ncc(I)c(Cl)n1
InChIInChI=1S/C9H12ClIN2S/c1-9(2,3)14-5-7-12-4-6(11)8(10)13-7/h4H,5H2,1-3H3
InChIKeyLOKQCCJNLVWYCB-UHFFFAOYSA-N
MW342.63 g/mol
LogP3.77
Rot. Bonds2

About 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine

2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine (PubChem CID 66293060) has the molecular formula C9H12ClIN2S and a molecular weight of 342.63 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine
PubChem CID66293060
Molecular FormulaC9H12ClIN2S
Molecular Weight342.63 g/mol
Exact Mass341.95
IUPAC Name2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine
SMILESCC(C)(C)SCc1ncc(I)c(Cl)n1
InChIInChI=1S/C9H12ClIN2S/c1-9(2,3)14-5-7-12-4-6(11)8(10)13-7/h4H,5H2,1-3H3
InChIKeyLOKQCCJNLVWYCB-UHFFFAOYSA-N
XLogP3.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.63
LogP ≤ 53.77
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 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine (CID 66293060) is 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine is CC(C)(C)SCc1ncc(I)c(Cl)n1.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine?
The InChIKey is LOKQCCJNLVWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClIN2S/c1-9(2,3)14-5-7-12-4-6(11)8(10)13-7/h4H,5H2,1-3H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine?
2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine has a molecular weight of 342.63 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-4-chloro-5-iodopyrimidine is sourced from PubChem (CID 66293060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).