2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol

C16H28S4 — CID 139982570

IUPAC2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESCC12CC3(C)CC(SCCS)(C1)CC(SCCS)(C2)C3
InChIInChI=1S/C16H28S4/c1-13-7-14(2)10-15(8-13,19-5-3-17)12-16(9-13,11-14)20-6-4-18/h17-18H,3-12H2,1-2H3
InChIKeyZOCAYXSBECTTDB-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.18
Rot. Bonds6

About 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol

2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (PubChem CID 139982570) has the molecular formula C16H28S4 and a molecular weight of 348.67 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
PubChem CID139982570
Molecular FormulaC16H28S4
Molecular Weight348.67 g/mol
Exact Mass348.11
IUPAC Name2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
SMILESCC12CC3(C)CC(SCCS)(C1)CC(SCCS)(C2)C3
InChIInChI=1S/C16H28S4/c1-13-7-14(2)10-15(8-13,19-5-3-17)12-16(9-13,11-14)20-6-4-18/h17-18H,3-12H2,1-2H3
InChIKeyZOCAYXSBECTTDB-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol 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
1,3-Dimethyl-5,7-diethyl-2,4,6,8-tetrathioadamantane
CID 129819112
1-(Propylsulfanylmethyl)adamantane
CID 70851634
2-[[3-(2-Sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 85869303
1-Ethyl-3-[2-(methylsulfanylmethylsulfanyl)ethyl]adamantane
CID 91169752
1,3,5-Trimethyl-7-propan-2-ylsulfanyladamantane
CID 130433908
2-[2-[[3-[2-(2-Sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
CID 139970532
2-[2-[[3,5-Bis[2-(2-sulfanylethylsulfanyl)ethylsulfanyl]-1-adamantyl]sulfanyl]ethylsulfanyl]ethanethiol
CID 139970557
2-[[3,5-Bis(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 139970558
2-[[3,5,7-Tris(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol
CID 158025081
1-(4-Butylsulfanylbutylsulfanyl)adamantane
CID 173162390
1-(4-Methylpentylsulfanyl)adamantane
CID 173455636

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The IUPAC name of 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol (CID 139982570) is 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol.
What is the SMILES notation for 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The canonical SMILES for 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is CC12CC3(C)CC(SCCS)(C1)CC(SCCS)(C2)C3.
What is the InChIKey of 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
The InChIKey is ZOCAYXSBECTTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S4/c1-13-7-14(2)10-15(8-13,19-5-3-17)12-16(9-13,11-14)20-6-4-18/h17-18H,3-12H2,1-2H3.
What are the key properties of 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol?
2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol has a molecular weight of 348.67 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-7-(2-sulfanylethylsulfanyl)-1-adamantyl]sulfanyl]ethanethiol is sourced from PubChem (CID 139982570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).