1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane

C23H36S2 — CID 101381740

IUPAC1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane
SMILESC(CSC12CC3CC(CC(C3)C1)C2)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36S2/c1(2-24-22-10-16-4-17(11-22)6-18(5-16)12-22)3-25-23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,1-15H2
InChIKeyJGIAJBUOQKUTKV-UHFFFAOYSA-N
MW376.68 g/mol
LogP6.78
Rot. Bonds6

About 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane

1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane (PubChem CID 101381740) has the molecular formula C23H36S2 and a molecular weight of 376.68 g/mol. Its IUPAC name is 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane.

Molecular Properties

Compound Name1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane
PubChem CID101381740
Molecular FormulaC23H36S2
Molecular Weight376.68 g/mol
Exact Mass376.23
IUPAC Name1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane
SMILESC(CSC12CC3CC(CC(C3)C1)C2)CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H36S2/c1(2-24-22-10-16-4-17(11-22)6-18(5-16)12-22)3-25-23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,1-15H2
InChIKeyJGIAJBUOQKUTKV-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.68
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-Methyloctylsulfanyl)ethyl]adamantane
CID 168266634
Adamantylsulfide
CID 10913699
Trispiro[1,3,5-trithiane-2,2':4,2'':6,2'''-triadamantane]
CID 5232434
2,10-Bis-spiro(2-adamantiliden)-1,3,6,9,11,14-hexathiacyclohexadecane
CID 139058872
1-(Butylsulfanyl)adamantane
CID 14942034
1-(1-Adamantylsulfanylmethylsulfanyl)adamantane
CID 59872405
1-Adamantyl(dibutyl)sulfanium
CID 59999965
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
2-[[3-(2-Sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 85869303
1-Ethylsulfanyladamantane
CID 89010401
Tris(1-adamantyl)-ethyl-lambda4-sulfane
CID 118629184
(15S)-3,13-dicyclohexyl-8,21-dithiapentacyclo[20.4.0.02,7.09,14.015,20]hexacosane
CID 118860541

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane?
The IUPAC name of 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane (CID 101381740) is 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane.
What is the SMILES notation for 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane?
The canonical SMILES for 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane is C(CSC12CC3CC(CC(C3)C1)C2)CSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane?
The InChIKey is JGIAJBUOQKUTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36S2/c1(2-24-22-10-16-4-17(11-22)6-18(5-16)12-22)3-25-23-13-19-7-20(14-23)9-21(8-19)15-23/h16-21H,1-15H2.
What are the key properties of 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane?
1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane has a molecular weight of 376.68 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantylsulfanyl)propylsulfanyl]adamantane is sourced from PubChem (CID 101381740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).