2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine

C15H17ClN2OS2 — CID 654944

IUPAC2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2OS2/c1-11-9-12(2)18-15(17-11)20-7-8-21(19)10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPKXHLEFJHRCLRS-UHFFFAOYSA-N
MW340.90 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine

2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 654944) has the molecular formula C15H17ClN2OS2 and a molecular weight of 340.90 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID654944
Molecular FormulaC15H17ClN2OS2
Molecular Weight340.90 g/mol
Exact Mass340.05
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCS(=O)Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2OS2/c1-11-9-12(2)18-15(17-11)20-7-8-21(19)10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyPKXHLEFJHRCLRS-UHFFFAOYSA-N
XLogP3.79
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine (CID 654944) is 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCS(=O)Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is PKXHLEFJHRCLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS2/c1-11-9-12(2)18-15(17-11)20-7-8-21(19)10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 340.90 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylsulfinyl]ethylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).