2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine

C13H14N2S2 — CID 2948897

IUPAC2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine
SMILESCc1ccc(SCCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2S2/c1-11-3-5-12(6-4-11)16-9-10-17-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeySRWOANFVXCQHMS-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.67
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine

2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine (PubChem CID 2948897) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine
PubChem CID2948897
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine
SMILESCc1ccc(SCCSc2ncccn2)cc1
InChIInChI=1S/C13H14N2S2/c1-11-3-5-12(6-4-11)16-9-10-17-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3
InChIKeySRWOANFVXCQHMS-UHFFFAOYSA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine (CID 2948897) is 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine is Cc1ccc(SCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine?
The InChIKey is SRWOANFVXCQHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-11-3-5-12(6-4-11)16-9-10-17-13-14-7-2-8-15-13/h2-8H,9-10H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine?
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine has a molecular weight of 262.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyrimidine is sourced from PubChem (CID 2948897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).