(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane

C15H24S — CID 10776228

IUPAC(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane
SMILESC=CC12C[C@H]3C[C@@H](C1)CC(CCSC)(C3)C2
InChIInChI=1S/C15H24S/c1-3-14-7-12-6-13(8-14)10-15(9-12,11-14)4-5-16-2/h3,12-13H,1,4-11H2,2H3/t12-,13+,14?,15?
InChIKeyLHISYDYGUDPPMG-DGKWVBSXSA-N
MW236.42 g/mol
LogP4.51
Rot. Bonds4

About (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane

(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane (PubChem CID 10776228) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane.

Molecular Properties

Compound Name(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane
PubChem CID10776228
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane
SMILESC=CC12C[C@H]3C[C@@H](C1)CC(CCSC)(C3)C2
InChIInChI=1S/C15H24S/c1-3-14-7-12-6-13(8-14)10-15(9-12,11-14)4-5-16-2/h3,12-13H,1,4-11H2,2H3/t12-,13+,14?,15?
InChIKeyLHISYDYGUDPPMG-DGKWVBSXSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Adamantyl)-1,3-dithiol-2-thione
CID 17141144
4-(1-Adamantyl)-2-methylsulfanyl-1,3-dithiolium iodide
CID 129741243
1-(1-Octylsulfanylethenyl)adamantane
CID 11507796
[(E)-3-(1-adamantyl)prop-1-enyl] thiocyanate
CID 132990286

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane?
The IUPAC name of (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane (CID 10776228) is (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane.
What is the SMILES notation for (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane?
The canonical SMILES for (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane is C=CC12C[C@H]3C[C@@H](C1)CC(CCSC)(C3)C2.
What is the InChIKey of (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane?
The InChIKey is LHISYDYGUDPPMG-DGKWVBSXSA-N. The full InChI is InChI=1S/C15H24S/c1-3-14-7-12-6-13(8-14)10-15(9-12,11-14)4-5-16-2/h3,12-13H,1,4-11H2,2H3/t12-,13+,14?,15?.
What are the key properties of (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane?
(5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane has a molecular weight of 236.42 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1-ethenyl-3-(2-methylsulfanylethyl)adamantane is sourced from PubChem (CID 10776228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).