2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine

C12H11ClN2OS — CID 2184843

IUPAC2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
SMILESClc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C12H11ClN2OS/c13-10-2-4-11(5-3-10)16-8-9-17-12-14-6-1-7-15-12/h1-7H,8-9H2
InChIKeyJCTOSNXWCPXGLF-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.30
Rot. Bonds5

About 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine

2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine (PubChem CID 2184843) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
PubChem CID2184843
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
SMILESClc1ccc(OCCSc2ncccn2)cc1
InChIInChI=1S/C12H11ClN2OS/c13-10-2-4-11(5-3-10)16-8-9-17-12-14-6-1-7-15-12/h1-7H,8-9H2
InChIKeyJCTOSNXWCPXGLF-UHFFFAOYSA-N
XLogP3.30
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.30
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

2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
CID 2183668
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine
CID 2199669
2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
CID 16614050
2-[2-(4-pentan-2-yloxyphenoxy)ethylsulfanyl]pyrimidine
CID 15764881
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
2-[2-(3-methylphenoxy)ethylsulfanyl]pyrimidine
CID 47095301
2-[2-(3-bromophenoxy)ethylsulfanyl]pyrimidine
CID 2086774
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 76684684
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 29380524
3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
CID 106678769

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine (CID 2184843) is 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine is Clc1ccc(OCCSc2ncccn2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine?
The InChIKey is JCTOSNXWCPXGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-2-4-11(5-3-10)16-8-9-17-12-14-6-1-7-15-12/h1-7H,8-9H2.
What are the key properties of 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine?
2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine has a molecular weight of 266.75 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine is sourced from PubChem (CID 2184843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).