4-ethyl-4-(methoxymethyl)dithiolane

C7H14OS2 — CID 59900010

IUPAC4-ethyl-4-(methoxymethyl)dithiolane
SMILESCCC1(COC)CSSC1
InChIInChI=1S/C7H14OS2/c1-3-7(4-8-2)5-9-10-6-7/h3-6H2,1-2H3
InChIKeyCLQUKVCVNLQUFQ-UHFFFAOYSA-N
MW178.32 g/mol
LogP2.42
Rot. Bonds3

About 4-ethyl-4-(methoxymethyl)dithiolane

4-ethyl-4-(methoxymethyl)dithiolane (PubChem CID 59900010) has the molecular formula C7H14OS2 and a molecular weight of 178.32 g/mol. Its IUPAC name is 4-ethyl-4-(methoxymethyl)dithiolane.

Molecular Properties

Compound Name4-ethyl-4-(methoxymethyl)dithiolane
PubChem CID59900010
Molecular FormulaC7H14OS2
Molecular Weight178.32 g/mol
Exact Mass178.05
IUPAC Name4-ethyl-4-(methoxymethyl)dithiolane
SMILESCCC1(COC)CSSC1
InChIInChI=1S/C7H14OS2/c1-3-7(4-8-2)5-9-10-6-7/h3-6H2,1-2H3
InChIKeyCLQUKVCVNLQUFQ-UHFFFAOYSA-N
XLogP2.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethyl-4-(methoxymethyl)dithiolane?
The IUPAC name of 4-ethyl-4-(methoxymethyl)dithiolane (CID 59900010) is 4-ethyl-4-(methoxymethyl)dithiolane.
What is the SMILES notation for 4-ethyl-4-(methoxymethyl)dithiolane?
The canonical SMILES for 4-ethyl-4-(methoxymethyl)dithiolane is CCC1(COC)CSSC1.
What is the InChIKey of 4-ethyl-4-(methoxymethyl)dithiolane?
The InChIKey is CLQUKVCVNLQUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS2/c1-3-7(4-8-2)5-9-10-6-7/h3-6H2,1-2H3.
What are the key properties of 4-ethyl-4-(methoxymethyl)dithiolane?
4-ethyl-4-(methoxymethyl)dithiolane has a molecular weight of 178.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-(methoxymethyl)dithiolane is sourced from PubChem (CID 59900010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).