5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine

C7H8Cl2N2OS — CID 80758991

IUPAC5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(SCCCl)n1
InChIInChI=1S/C7H8Cl2N2OS/c1-12-7-10-4-5(9)6(11-7)13-3-2-8/h4H,2-3H2,1H3
InChIKeyDEZJFKNFIQIPBZ-UHFFFAOYSA-N
MW239.13 g/mol
LogP2.47
Rot. Bonds4

About 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine

5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine (PubChem CID 80758991) has the molecular formula C7H8Cl2N2OS and a molecular weight of 239.13 g/mol. Its IUPAC name is 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine.

Molecular Properties

Compound Name5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine
PubChem CID80758991
Molecular FormulaC7H8Cl2N2OS
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine
SMILESCOc1ncc(Cl)c(SCCCl)n1
InChIInChI=1S/C7H8Cl2N2OS/c1-12-7-10-4-5(9)6(11-7)13-3-2-8/h4H,2-3H2,1H3
InChIKeyDEZJFKNFIQIPBZ-UHFFFAOYSA-N
XLogP2.47
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine?
The IUPAC name of 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine (CID 80758991) is 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine.
What is the SMILES notation for 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine?
The canonical SMILES for 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine is COc1ncc(Cl)c(SCCCl)n1.
What is the InChIKey of 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine?
The InChIKey is DEZJFKNFIQIPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2OS/c1-12-7-10-4-5(9)6(11-7)13-3-2-8/h4H,2-3H2,1H3.
What are the key properties of 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine?
5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine has a molecular weight of 239.13 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-chloroethylsulfanyl)-2-methoxypyrimidine is sourced from PubChem (CID 80758991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).