3-ethyl-3,4-dihydrodithiine

C6H10S2 — CID 6430025

IUPAC3-ethyl-3,4-dihydrodithiine
SMILESCCC1CC=CSS1
InChIInChI=1S/C6H10S2/c1-2-6-4-3-5-7-8-6/h3,5-6H,2,4H2,1H3
InChIKeyYUYZREYFRPXMSZ-UHFFFAOYSA-N
MW146.28 g/mol
LogP3.06
Rot. Bonds1

About 3-ethyl-3,4-dihydrodithiine

3-ethyl-3,4-dihydrodithiine (PubChem CID 6430025) has the molecular formula C6H10S2 and a molecular weight of 146.28 g/mol. Its IUPAC name is 3-ethyl-3,4-dihydrodithiine.

Molecular Properties

Compound Name3-ethyl-3,4-dihydrodithiine
PubChem CID6430025
Molecular FormulaC6H10S2
Molecular Weight146.28 g/mol
Exact Mass146.02
IUPAC Name3-ethyl-3,4-dihydrodithiine
SMILESCCC1CC=CSS1
InChIInChI=1S/C6H10S2/c1-2-6-4-3-5-7-8-6/h3,5-6H,2,4H2,1H3
InChIKeyYUYZREYFRPXMSZ-UHFFFAOYSA-N
XLogP3.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.28
LogP ≤ 53.06
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 3-ethyl-3,4-dihydrodithiine?
The IUPAC name of 3-ethyl-3,4-dihydrodithiine (CID 6430025) is 3-ethyl-3,4-dihydrodithiine.
What is the SMILES notation for 3-ethyl-3,4-dihydrodithiine?
The canonical SMILES for 3-ethyl-3,4-dihydrodithiine is CCC1CC=CSS1.
What is the InChIKey of 3-ethyl-3,4-dihydrodithiine?
The InChIKey is YUYZREYFRPXMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10S2/c1-2-6-4-3-5-7-8-6/h3,5-6H,2,4H2,1H3.
What are the key properties of 3-ethyl-3,4-dihydrodithiine?
3-ethyl-3,4-dihydrodithiine has a molecular weight of 146.28 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4-dihydrodithiine is sourced from PubChem (CID 6430025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).