4,5-bis(1-adamantyl)-1,3-dithiole-2-thione

C23H30S3 — CID 15352070

IUPAC4,5-bis(1-adamantyl)-1,3-dithiole-2-thione
SMILESS=c1sc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C23H30S3/c24-21-25-19(22-7-13-1-14(8-22)3-15(2-13)9-22)20(26-21)23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2
InChIKeyPLICSIHHBIQVFV-UHFFFAOYSA-N
MW402.69 g/mol
LogP7.47
Rot. Bonds2

About 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione

4,5-bis(1-adamantyl)-1,3-dithiole-2-thione (PubChem CID 15352070) has the molecular formula C23H30S3 and a molecular weight of 402.69 g/mol. Its IUPAC name is 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4,5-bis(1-adamantyl)-1,3-dithiole-2-thione
PubChem CID15352070
Molecular FormulaC23H30S3
Molecular Weight402.69 g/mol
Exact Mass402.15
IUPAC Name4,5-bis(1-adamantyl)-1,3-dithiole-2-thione
SMILESS=c1sc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C23H30S3/c24-21-25-19(22-7-13-1-14(8-22)3-15(2-13)9-22)20(26-21)23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2
InChIKeyPLICSIHHBIQVFV-UHFFFAOYSA-N
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-Bis(1-adamantyl)trithiole 2-oxide
CID 15352071
(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
CID 15352068

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione?
The IUPAC name of 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione (CID 15352070) is 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione is S=c1sc(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione?
The InChIKey is PLICSIHHBIQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30S3/c24-21-25-19(22-7-13-1-14(8-22)3-15(2-13)9-22)20(26-21)23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2.
What are the key properties of 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione?
4,5-bis(1-adamantyl)-1,3-dithiole-2-thione has a molecular weight of 402.69 g/mol, XLogP of 7.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1-adamantyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 15352070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).