[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate

C14H19NS — CID 163183538

IUPAC[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate
SMILESN#CSC/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NS/c15-10-16-3-1-2-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2,11-13H,3-9H2/b2-1+
InChIKeyZHQZWMHUJVLPSM-OWOJBTEDSA-N
MW233.38 g/mol
LogP3.97
Rot. Bonds3

About [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate

[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate (PubChem CID 163183538) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate.

Molecular Properties

Compound Name[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate
PubChem CID163183538
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate
SMILESN#CSC/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H19NS/c15-10-16-3-1-2-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2,11-13H,3-9H2/b2-1+
InChIKeyZHQZWMHUJVLPSM-OWOJBTEDSA-N
XLogP3.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-adamantyl)-2-methylsulfanylprop-2-enenitrile
CID 84090739
(Z)-3-(1-adamantyl)-3-ethylsulfanylprop-2-enenitrile
CID 84092468
(Z)-3-(1-adamantyl)-3-propylsulfanylprop-2-enenitrile
CID 84093390
(Z)-4-(1-adamantyl)-3-ethylsulfanylbut-2-enenitrile
CID 84093394
[(E)-3-(1-adamantyl)prop-1-enyl] thiocyanate
CID 132990286

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate?
The IUPAC name of [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate (CID 163183538) is [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate.
What is the SMILES notation for [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate?
The canonical SMILES for [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate is N#CSC/C=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate?
The InChIKey is ZHQZWMHUJVLPSM-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H19NS/c15-10-16-3-1-2-14-7-11-4-12(8-14)6-13(5-11)9-14/h1-2,11-13H,3-9H2/b2-1+.
What are the key properties of [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate?
[(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate has a molecular weight of 233.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1-adamantyl)prop-2-enyl] thiocyanate is sourced from PubChem (CID 163183538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).