[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane

C25H38S — CID 89382977

IUPAC[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane
SMILESC#CC12CC3CC(C1)CC(C14CC5CC(C1)CC(S(C)(C)C)(C5)C4)(C3)C2
InChIInChI=1S/C25H38S/c1-5-22-8-18-6-19(9-22)11-23(10-18,16-22)24-12-20-7-21(13-24)15-25(14-20,17-24)26(2,3)4/h1,18-21H,6-17H2,2-4H3
InChIKeyYWCUIIVSTZMGPQ-UHFFFAOYSA-N
MW370.65 g/mol
LogP6.24
Rot. Bonds2

About [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane

[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane (PubChem CID 89382977) has the molecular formula C25H38S and a molecular weight of 370.65 g/mol. Its IUPAC name is [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane
PubChem CID89382977
Molecular FormulaC25H38S
Molecular Weight370.65 g/mol
Exact Mass370.27
IUPAC Name[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane
SMILESC#CC12CC3CC(C1)CC(C14CC5CC(C1)CC(S(C)(C)C)(C5)C4)(C3)C2
InChIInChI=1S/C25H38S/c1-5-22-8-18-6-19(9-22)11-23(10-18,16-22)24-12-20-7-21(13-24)15-25(14-20,17-24)26(2,3)4/h1,18-21H,6-17H2,2-4H3
InChIKeyYWCUIIVSTZMGPQ-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane?
The IUPAC name of [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane (CID 89382977) is [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane.
What is the SMILES notation for [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane?
The canonical SMILES for [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane is C#CC12CC3CC(C1)CC(C14CC5CC(C1)CC(S(C)(C)C)(C5)C4)(C3)C2.
What is the InChIKey of [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane?
The InChIKey is YWCUIIVSTZMGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38S/c1-5-22-8-18-6-19(9-22)11-23(10-18,16-22)24-12-20-7-21(13-24)15-25(14-20,17-24)26(2,3)4/h1,18-21H,6-17H2,2-4H3.
What are the key properties of [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane?
[3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane has a molecular weight of 370.65 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethynyl-1-adamantyl)-1-adamantyl]-trimethyl-λ4-sulfane is sourced from PubChem (CID 89382977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).