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

C13H16S3 — CID 17141144

IUPAC4-(1-adamantyl)-1,3-dithiole-2-thione
SMILESS=c1scc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C13H16S3/c14-12-15-7-11(16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyKEORMKVBMWUXNW-UHFFFAOYSA-N
MW268.47 g/mol
LogP5.01
Rot. Bonds1

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

4-(1-adamantyl)-1,3-dithiole-2-thione (PubChem CID 17141144) has the molecular formula C13H16S3 and a molecular weight of 268.47 g/mol. Its IUPAC name is 4-(1-adamantyl)-1,3-dithiole-2-thione.

Molecular Properties

Compound Name4-(1-adamantyl)-1,3-dithiole-2-thione
PubChem CID17141144
Molecular FormulaC13H16S3
Molecular Weight268.47 g/mol
Exact Mass268.04
IUPAC Name4-(1-adamantyl)-1,3-dithiole-2-thione
SMILESS=c1scc(C23CC4CC(CC(C4)C2)C3)s1
InChIInChI=1S/C13H16S3/c14-12-15-7-11(16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyKEORMKVBMWUXNW-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-1,3-dithiole-2-thione?
The IUPAC name of 4-(1-adamantyl)-1,3-dithiole-2-thione (CID 17141144) is 4-(1-adamantyl)-1,3-dithiole-2-thione.
What is the SMILES notation for 4-(1-adamantyl)-1,3-dithiole-2-thione?
The canonical SMILES for 4-(1-adamantyl)-1,3-dithiole-2-thione is S=c1scc(C23CC4CC(CC(C4)C2)C3)s1.
What is the InChIKey of 4-(1-adamantyl)-1,3-dithiole-2-thione?
The InChIKey is KEORMKVBMWUXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S3/c14-12-15-7-11(16-12)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2.
What are the key properties of 4-(1-adamantyl)-1,3-dithiole-2-thione?
4-(1-adamantyl)-1,3-dithiole-2-thione has a molecular weight of 268.47 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-1,3-dithiole-2-thione is sourced from PubChem (CID 17141144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).