2-(1-adamantyl)-2-ethynyl-1,3-dithiolane

C15H20S2 — CID 86254771

IUPAC2-(1-adamantyl)-2-ethynyl-1,3-dithiolane
SMILESC#CC1(C23CC4CC(CC(C4)C2)C3)SCCS1
InChIInChI=1S/C15H20S2/c1-2-15(16-3-4-17-15)14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,3-10H2
InChIKeyRZVBFQDLVGDRGO-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.01
Rot. Bonds1

About 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane

2-(1-adamantyl)-2-ethynyl-1,3-dithiolane (PubChem CID 86254771) has the molecular formula C15H20S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane.

Molecular Properties

Compound Name2-(1-adamantyl)-2-ethynyl-1,3-dithiolane
PubChem CID86254771
Molecular FormulaC15H20S2
Molecular Weight264.46 g/mol
Exact Mass264.10
IUPAC Name2-(1-adamantyl)-2-ethynyl-1,3-dithiolane
SMILESC#CC1(C23CC4CC(CC(C4)C2)C3)SCCS1
InChIInChI=1S/C15H20S2/c1-2-15(16-3-4-17-15)14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,3-10H2
InChIKeyRZVBFQDLVGDRGO-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-diethynyladamantane
CID 19833515
1-prop-2-ynoxyadamantane
CID 10420045
1,3-bis(3-ethyl-1-adamantyl)adamantane
CID 58695293
CID 87817296
CID 87817296
(6R)-tricyclo[2.2.1.02,6]heptan-1-ol
CID 135045430
5-(1-adamantyl)adamantan-2-ol
CID 68898703
1-(1-adamantyl)-2-methylcyclopropan-1-amine
CID 79332665
4-(1-adamantyl)-2,3-dioxatetracyclo[5.3.1.15,9.01,4]dodecane
CID 150925830
bicyclo[1.1.1]pentane;cyclobutane;cycloheptane;cyclohexane;cyclopentane;cyclopropane
CID 162048501
1,3,5-triethynyladamantane
CID 19833521
1-[(S)-1-adamantylsulfinyl]azepane
CID 11880939
1-(1-adamantyl)but-3-yn-1-ol
CID 62796395

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane?
The IUPAC name of 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane (CID 86254771) is 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane.
What is the SMILES notation for 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane?
The canonical SMILES for 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane is C#CC1(C23CC4CC(CC(C4)C2)C3)SCCS1.
What is the InChIKey of 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane?
The InChIKey is RZVBFQDLVGDRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20S2/c1-2-15(16-3-4-17-15)14-8-11-5-12(9-14)7-13(6-11)10-14/h1,11-13H,3-10H2.
What are the key properties of 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane?
2-(1-adamantyl)-2-ethynyl-1,3-dithiolane has a molecular weight of 264.46 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-ethynyl-1,3-dithiolane is sourced from PubChem (CID 86254771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).