3-ethyldithiane

C6H12S2 — CID 18689492

IUPAC3-ethyldithiane
SMILESCCC1CCCSS1
InChIInChI=1S/C6H12S2/c1-2-6-4-3-5-7-8-6/h6H,2-5H2,1H3
InChIKeyPNUDGUJAXOZBMA-UHFFFAOYSA-N
MW148.30 g/mol
LogP2.94
Rot. Bonds1

About 3-ethyldithiane

3-ethyldithiane (PubChem CID 18689492) has the molecular formula C6H12S2 and a molecular weight of 148.30 g/mol. Its IUPAC name is 3-ethyldithiane.

Molecular Properties

Compound Name3-ethyldithiane
PubChem CID18689492
Molecular FormulaC6H12S2
Molecular Weight148.30 g/mol
Exact Mass148.04
IUPAC Name3-ethyldithiane
SMILESCCC1CCCSS1
InChIInChI=1S/C6H12S2/c1-2-6-4-3-5-7-8-6/h6H,2-5H2,1H3
InChIKeyPNUDGUJAXOZBMA-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Methyldisulfanyl)hexane
CID 536236
1,2,4,5-Tetrathiane, 3,6-diethyl-
CID 12579750
Methyl dithiane
CID 18689494
2,5-Hexanedithiol
CID 12272149
(Methyldisulfanyl)cyclohexane
CID 13627491
Dithiaoctane
CID 14942892
2,6-Dimercaptohexane
CID 18519069
Hexane-1,3-dithiol
CID 18522614
Hexanedithiol
CID 19755190
1,2,4-Trithiohexane
CID 22937544
Trithianonane
CID 88299283
Hexane-1,2-dithiol
CID 337578

Frequently Asked Questions

What is the IUPAC name of 3-ethyldithiane?
The IUPAC name of 3-ethyldithiane (CID 18689492) is 3-ethyldithiane.
What is the SMILES notation for 3-ethyldithiane?
The canonical SMILES for 3-ethyldithiane is CCC1CCCSS1.
What is the InChIKey of 3-ethyldithiane?
The InChIKey is PNUDGUJAXOZBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12S2/c1-2-6-4-3-5-7-8-6/h6H,2-5H2,1H3.
What are the key properties of 3-ethyldithiane?
3-ethyldithiane has a molecular weight of 148.30 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyldithiane is sourced from PubChem (CID 18689492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).