3,5-di(propan-2-yl)-1,2,4-trithiolane

C8H16S3 — CID 529049

IUPAC3,5-di(propan-2-yl)-1,2,4-trithiolane
SMILESCC(C)C1SSC(C(C)C)S1
InChIInChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3
InChIKeyQCTAPVCDZUSECS-UHFFFAOYSA-N
MW208.42 g/mol
LogP4.08
Rot. Bonds2

About 3,5-di(propan-2-yl)-1,2,4-trithiolane

3,5-di(propan-2-yl)-1,2,4-trithiolane (PubChem CID 529049) has the molecular formula C8H16S3 and a molecular weight of 208.42 g/mol. Its IUPAC name is 3,5-di(propan-2-yl)-1,2,4-trithiolane.

Molecular Properties

Compound Name3,5-di(propan-2-yl)-1,2,4-trithiolane
PubChem CID529049
Molecular FormulaC8H16S3
Molecular Weight208.42 g/mol
Exact Mass208.04
IUPAC Name3,5-di(propan-2-yl)-1,2,4-trithiolane
SMILESCC(C)C1SSC(C(C)C)S1
InChIInChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3
InChIKeyQCTAPVCDZUSECS-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Isopropyl-1,3-dithiolane
CID 33589
3,5-Bis(2-methylpropyl)-1,2,4-trithiolane
CID 21773712
1,3-Dithiolane, 2-tert-butyl-
CID 37826
3-Methyl-5-pentyl-1,2,4-trithiolane
CID 22212051
1,3-Dithiolane, 2-tert-butyl-2-methyl-
CID 33610
1,3-Dithiolane, 2-(1-methylbutyl)-
CID 55010
3,5-Dibutyl-1,2,4-trithiolane
CID 71350468
3-Ethyl-5-(2-methylpropyl)-1,2,4-trithiolane
CID 21773706
CID 21773707
CID 21773707
3-Methyl-5-(2-methylpropyl)-1,2,4-trithiolane
CID 21773708
3-(2-Methylpropyl)-5-propan-2-yl-1,2,4-trithiolane
CID 21773711
3,5-Dipropyl-[1,2,4]trithiolane, stereoisomer 1
CID 20567283

Frequently Asked Questions

What is the IUPAC name of 3,5-di(propan-2-yl)-1,2,4-trithiolane?
The IUPAC name of 3,5-di(propan-2-yl)-1,2,4-trithiolane (CID 529049) is 3,5-di(propan-2-yl)-1,2,4-trithiolane.
What is the SMILES notation for 3,5-di(propan-2-yl)-1,2,4-trithiolane?
The canonical SMILES for 3,5-di(propan-2-yl)-1,2,4-trithiolane is CC(C)C1SSC(C(C)C)S1.
What is the InChIKey of 3,5-di(propan-2-yl)-1,2,4-trithiolane?
The InChIKey is QCTAPVCDZUSECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-8H,1-4H3.
What are the key properties of 3,5-di(propan-2-yl)-1,2,4-trithiolane?
3,5-di(propan-2-yl)-1,2,4-trithiolane has a molecular weight of 208.42 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(propan-2-yl)-1,2,4-trithiolane is sourced from PubChem (CID 529049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).