4,4-diethyldithiane

C8H16S2 — CID 175345126

IUPAC4,4-diethyldithiane
SMILESCCC1(CC)CCSSC1
InChIInChI=1S/C8H16S2/c1-3-8(4-2)5-6-9-10-7-8/h3-7H2,1-2H3
InChIKeyUHFBZXQNWRWQCG-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.58
Rot. Bonds2

About 4,4-diethyldithiane

4,4-diethyldithiane (PubChem CID 175345126) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 4,4-diethyldithiane.

Molecular Properties

Compound Name4,4-diethyldithiane
PubChem CID175345126
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name4,4-diethyldithiane
SMILESCCC1(CC)CCSSC1
InChIInChI=1S/C8H16S2/c1-3-8(4-2)5-6-9-10-7-8/h3-7H2,1-2H3
InChIKeyUHFBZXQNWRWQCG-UHFFFAOYSA-N
XLogP3.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-diethyldithiane?
The IUPAC name of 4,4-diethyldithiane (CID 175345126) is 4,4-diethyldithiane.
What is the SMILES notation for 4,4-diethyldithiane?
The canonical SMILES for 4,4-diethyldithiane is CCC1(CC)CCSSC1.
What is the InChIKey of 4,4-diethyldithiane?
The InChIKey is UHFBZXQNWRWQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-3-8(4-2)5-6-9-10-7-8/h3-7H2,1-2H3.
What are the key properties of 4,4-diethyldithiane?
4,4-diethyldithiane has a molecular weight of 176.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyldithiane is sourced from PubChem (CID 175345126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).