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

C15H17ClN2S2 — CID 5002015

IUPAC2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCSCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2S2/c1-11-9-12(2)18-15(17-11)20-8-7-19-10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyBOZJPNWFDKULSY-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.77
Rot. Bonds6

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

2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine (PubChem CID 5002015) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
PubChem CID5002015
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCCSCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H17ClN2S2/c1-11-9-12(2)18-15(17-11)20-8-7-19-10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3
InChIKeyBOZJPNWFDKULSY-UHFFFAOYSA-N
XLogP4.77
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 55211161
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438769
4-[(4-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-2-amine
CID 113221003
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-4,6-dimethylpyrimidine
CID 60716308
[3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 102669136
[3-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorophenyl]methanamine
CID 62304801
N-[(4-chlorophenyl)methyl]-4,6-dimethylpyrimidin-2-amine chloride
CID 53351957
4-chloro-N-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
CID 914061
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
4-[(4-chlorophenyl)methylsulfanyl]-2,2-dimethylbutan-1-amine
CID 114790761
4,6-dimethyl-2-[(4-propan-2-yloxyphenyl)methylsulfanyl]pyrimidine
CID 4620761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine (CID 5002015) is 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCCSCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
The InChIKey is BOZJPNWFDKULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c1-11-9-12(2)18-15(17-11)20-8-7-19-10-13-3-5-14(16)6-4-13/h3-6,9H,7-8,10H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine?
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine has a molecular weight of 324.90 g/mol, XLogP of 4.77, 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)methylsulfanyl]ethylsulfanyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 5002015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).