ethane;methyl dithiolane-4-carboxylate

C7H14O2S2 — CID 155715678

IUPACethane;methyl dithiolane-4-carboxylate
SMILESCC.COC(=O)C1CSSC1
InChIInChI=1S/C5H8O2S2.C2H6/c1-7-5(6)4-2-8-9-3-4;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyLJONQUCAGRRFMW-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.20
Rot. Bonds1

About ethane;methyl dithiolane-4-carboxylate

ethane;methyl dithiolane-4-carboxylate (PubChem CID 155715678) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is ethane;methyl dithiolane-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl dithiolane-4-carboxylate
PubChem CID155715678
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Nameethane;methyl dithiolane-4-carboxylate
SMILESCC.COC(=O)C1CSSC1
InChIInChI=1S/C5H8O2S2.C2H6/c1-7-5(6)4-2-8-9-3-4;1-2/h4H,2-3H2,1H3;1-2H3
InChIKeyLJONQUCAGRRFMW-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl dithiolane-4-carboxylate?
The IUPAC name of ethane;methyl dithiolane-4-carboxylate (CID 155715678) is ethane;methyl dithiolane-4-carboxylate.
What is the SMILES notation for ethane;methyl dithiolane-4-carboxylate?
The canonical SMILES for ethane;methyl dithiolane-4-carboxylate is CC.COC(=O)C1CSSC1.
What is the InChIKey of ethane;methyl dithiolane-4-carboxylate?
The InChIKey is LJONQUCAGRRFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2S2.C2H6/c1-7-5(6)4-2-8-9-3-4;1-2/h4H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;methyl dithiolane-4-carboxylate?
ethane;methyl dithiolane-4-carboxylate has a molecular weight of 194.32 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl dithiolane-4-carboxylate is sourced from PubChem (CID 155715678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).