2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine

C12H16N2S — CID 130367631

IUPAC2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine
SMILESC=C[C@@H]1CCC[C@@H](Sc2ncccn2)C1
InChIInChI=1S/C12H16N2S/c1-2-10-5-3-6-11(9-10)15-12-13-7-4-8-14-12/h2,4,7-8,10-11H,1,3,5-6,9H2/t10-,11-/m1/s1
InChIKeyJAQHHWPZEAPGTR-GHMZBOCLSA-N
MW220.34 g/mol
LogP3.31
Rot. Bonds3

About 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine

2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine (PubChem CID 130367631) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine
PubChem CID130367631
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine
SMILESC=C[C@@H]1CCC[C@@H](Sc2ncccn2)C1
InChIInChI=1S/C12H16N2S/c1-2-10-5-3-6-11(9-10)15-12-13-7-4-8-14-12/h2,4,7-8,10-11H,1,3,5-6,9H2/t10-,11-/m1/s1
InChIKeyJAQHHWPZEAPGTR-GHMZBOCLSA-N
XLogP3.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The IUPAC name of 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine (CID 130367631) is 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The canonical SMILES for 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine is C=C[C@@H]1CCC[C@@H](Sc2ncccn2)C1.
What is the InChIKey of 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The InChIKey is JAQHHWPZEAPGTR-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16N2S/c1-2-10-5-3-6-11(9-10)15-12-13-7-4-8-14-12/h2,4,7-8,10-11H,1,3,5-6,9H2/t10-,11-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine?
2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine has a molecular weight of 220.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-ethenylcyclohexyl]sulfanylpyrimidine is sourced from PubChem (CID 130367631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).