2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine

C13H14N2OS — CID 47095301

IUPAC2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
SMILESCc1cccc(OCCSc2ncccn2)c1
InChIInChI=1S/C13H14N2OS/c1-11-4-2-5-12(10-11)16-8-9-17-13-14-6-3-7-15-13/h2-7,10H,8-9H2,1H3
InChIKeyVKKDOFXEXZGJPE-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine

2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine (PubChem CID 47095301) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
PubChem CID47095301
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
SMILESCc1cccc(OCCSc2ncccn2)c1
InChIInChI=1S/C13H14N2OS/c1-11-4-2-5-12(10-11)16-8-9-17-13-14-6-3-7-15-13/h2-7,10H,8-9H2,1H3
InChIKeyVKKDOFXEXZGJPE-UHFFFAOYSA-N
XLogP2.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.96
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

6-methyl-2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidin-4-amine
CID 40663342
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
5-[2-(3-methylphenoxy)ethylsulfanyl]pyridin-2-amine
CID 43302059
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-[2-(3-methylphenoxy)ethylsulfanyl]-5,6-diphenyl-1,2,4-triazine
CID 7842661
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
3-[3-(3-methylphenoxy)propylsulfanyl]pyrazin-2-amine
CID 106679289
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-methyl-6-[2-(3-methylphenoxy)ethylsulfanyl]aniline
CID 79147343
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
4-[4-methyl-5-[2-(3-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 4788103

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine (CID 47095301) is 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine is Cc1cccc(OCCSc2ncccn2)c1.
What is the InChIKey of 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is VKKDOFXEXZGJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-11-4-2-5-12(10-11)16-8-9-17-13-14-6-3-7-15-13/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine?
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 246.34 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 47095301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).