3-ethoxy-3H-dithiole

C5H8OS2 — CID 19867106

IUPAC3-ethoxy-3H-dithiole
SMILESCCOC1C=CSS1
InChIInChI=1S/C5H8OS2/c1-2-6-5-3-4-7-8-5/h3-5H,2H2,1H3
InChIKeyZRCNMGXQNBXLQO-UHFFFAOYSA-N
MW148.25 g/mol
LogP2.26
Rot. Bonds2

About 3-ethoxy-3H-dithiole

3-ethoxy-3H-dithiole (PubChem CID 19867106) has the molecular formula C5H8OS2 and a molecular weight of 148.25 g/mol. Its IUPAC name is 3-ethoxy-3H-dithiole.

Molecular Properties

Compound Name3-ethoxy-3H-dithiole
PubChem CID19867106
Molecular FormulaC5H8OS2
Molecular Weight148.25 g/mol
Exact Mass148.00
IUPAC Name3-ethoxy-3H-dithiole
SMILESCCOC1C=CSS1
InChIInChI=1S/C5H8OS2/c1-2-6-5-3-4-7-8-5/h3-5H,2H2,1H3
InChIKeyZRCNMGXQNBXLQO-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thioallyl-ether
CID 87282897
O-prop-2-enyl ethylsulfanylmethanethioate
CID 14324991
3-Methoxy-3-methylsulfanylprop-1-ene
CID 18720097
4-Ethoxybut-2-ene-1-thiol
CID 53853562
2-Methylsulfanyl-2,5-dihydrofuran
CID 54192769
2-Prop-2-enoxyethanethiol
CID 57003765
3-Prop-2-enoxypropane-1-thiol
CID 57270840
3-Methoxy-1-methylsulfanylprop-1-ene
CID 73833013
2-Methyl-3-prop-2-enoxypropane-1-thiol
CID 80013119
1-Prop-2-enoxyprop-2-ene-1-thiol
CID 87501847
3H-dithiole;ethoxyethane
CID 87509367
4-(methoxymethyl)-3H-dithiole
CID 87666669

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3H-dithiole?
The IUPAC name of 3-ethoxy-3H-dithiole (CID 19867106) is 3-ethoxy-3H-dithiole.
What is the SMILES notation for 3-ethoxy-3H-dithiole?
The canonical SMILES for 3-ethoxy-3H-dithiole is CCOC1C=CSS1.
What is the InChIKey of 3-ethoxy-3H-dithiole?
The InChIKey is ZRCNMGXQNBXLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS2/c1-2-6-5-3-4-7-8-5/h3-5H,2H2,1H3.
What are the key properties of 3-ethoxy-3H-dithiole?
3-ethoxy-3H-dithiole has a molecular weight of 148.25 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3H-dithiole is sourced from PubChem (CID 19867106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).