2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine

C13H22N2S — CID 129256641

IUPAC2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine
SMILESCCc1ccnc(CCSCC(C)(C)C)n1
InChIInChI=1S/C13H22N2S/c1-5-11-6-8-14-12(15-11)7-9-16-10-13(2,3)4/h6,8H,5,7,9-10H2,1-4H3
InChIKeyAWDIFDJWRLRALZ-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.36
Rot. Bonds5

About 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine

2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine (PubChem CID 129256641) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine
PubChem CID129256641
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine
SMILESCCc1ccnc(CCSCC(C)(C)C)n1
InChIInChI=1S/C13H22N2S/c1-5-11-6-8-14-12(15-11)7-9-16-10-13(2,3)4/h6,8H,5,7,9-10H2,1-4H3
InChIKeyAWDIFDJWRLRALZ-UHFFFAOYSA-N
XLogP3.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine?
The IUPAC name of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine (CID 129256641) is 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine.
What is the SMILES notation for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine?
The canonical SMILES for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine is CCc1ccnc(CCSCC(C)(C)C)n1.
What is the InChIKey of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine?
The InChIKey is AWDIFDJWRLRALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-5-11-6-8-14-12(15-11)7-9-16-10-13(2,3)4/h6,8H,5,7,9-10H2,1-4H3.
What are the key properties of 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine?
2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine has a molecular weight of 238.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropylsulfanyl)ethyl]-4-ethylpyrimidine is sourced from PubChem (CID 129256641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).