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

C12H16N2S — CID 130367632

IUPAC2-[(1S,3S)-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-/m0/s1
InChIKeyJAQHHWPZEAPGTR-QWRGUYRKSA-N
MW220.34 g/mol
LogP3.31
Rot. Bonds3

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

2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine (PubChem CID 130367632) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine
PubChem CID130367632
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name2-[(1S,3S)-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-/m0/s1
InChIKeyJAQHHWPZEAPGTR-QWRGUYRKSA-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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Related Compounds

2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine
CID 164673786
2-Cyclohex-2-en-1-ylsulfanylpyrimidine
CID 85373464
Hexadecylsulfan ylpyrimidine
CID 85842768
2-Cyclohexylsulfanylpyrimidine
CID 88984858
2-(4,4-Difluorobut-3-enylsulfanyl)pyrimidine
CID 21478910
(1-Adamantylthio)pyrimidine
CID 12777883
2-[4-(Cyclohexen-1-yl)butylsulfanyl]pyrimidine
CID 166448288
2-((1-Methylcyclohexyl)thio)pyrimidine
CID 166636862
2-((1-Methylcyclohexyl)sulfonyl)pyrimidine
CID 166636863
2-(Cyclohexylmethylsulfanyl)-4-(trifluoromethyl)pyrimidine
CID 47143160
2-[(3,3-Difluorocyclobutyl)methylsulfanyl]pyrimidine
CID 126793822
2-Fluoro-4-[(3-methylcyclohexyl)sulfanyl]pyrimidine
CID 164645401

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The IUPAC name of 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine (CID 130367632) is 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The canonical SMILES for 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine is C=C[C@H]1CCC[C@H](Sc2ncccn2)C1.
What is the InChIKey of 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine?
The InChIKey is JAQHHWPZEAPGTR-QWRGUYRKSA-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-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine?
2-[(1S,3S)-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-[(1S,3S)-3-ethenylcyclohexyl]sulfanylpyrimidine is sourced from PubChem (CID 130367632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).