2,2-diethyl-1,3-dithiane

C8H16S2 — CID 589976

IUPAC2,2-diethyl-1,3-dithiane
SMILESCCC1(CC)SCCCS1
InChIInChI=1S/C8H16S2/c1-3-8(4-2)9-6-5-7-10-8/h3-7H2,1-2H3
InChIKeyMCRGFGSNLDLCKS-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.37
Rot. Bonds2

About 2,2-diethyl-1,3-dithiane

2,2-diethyl-1,3-dithiane (PubChem CID 589976) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2,2-diethyl-1,3-dithiane.

Molecular Properties

Compound Name2,2-diethyl-1,3-dithiane
PubChem CID589976
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2,2-diethyl-1,3-dithiane
SMILESCCC1(CC)SCCCS1
InChIInChI=1S/C8H16S2/c1-3-8(4-2)9-6-5-7-10-8/h3-7H2,1-2H3
InChIKeyMCRGFGSNLDLCKS-UHFFFAOYSA-N
XLogP3.37
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 ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-diethyl-1,3-dithiane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-1,3-dithiane?
The IUPAC name of 2,2-diethyl-1,3-dithiane (CID 589976) is 2,2-diethyl-1,3-dithiane.
What is the SMILES notation for 2,2-diethyl-1,3-dithiane?
The canonical SMILES for 2,2-diethyl-1,3-dithiane is CCC1(CC)SCCCS1.
What is the InChIKey of 2,2-diethyl-1,3-dithiane?
The InChIKey is MCRGFGSNLDLCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-3-8(4-2)9-6-5-7-10-8/h3-7H2,1-2H3.
What are the key properties of 2,2-diethyl-1,3-dithiane?
2,2-diethyl-1,3-dithiane has a molecular weight of 176.35 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-1,3-dithiane is sourced from PubChem (CID 589976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).