disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride

C9H16Na2O4S2 — CID 173152439

IUPACdisodium;2-acetyloxyethyl acetate;3H-dithiole;hydride
SMILESC1=CSSC1.CC(=O)OCCOC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H10O4.C3H4S2.2Na.2H/c1-5(7)9-3-4-10-6(2)8;1-2-4-5-3-1;;;;/h3-4H2,1-2H3;1-2H,3H2;;;;/q;;2*+1;2*-1
InChIKeyTXJJGUUXSJBAQU-UHFFFAOYSA-N
MW298.34 g/mol
LogP-3.76
Rot. Bonds3

About disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride

disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride (PubChem CID 173152439) has the molecular formula C9H16Na2O4S2 and a molecular weight of 298.34 g/mol. Its IUPAC name is disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride.

Molecular Properties

Compound Namedisodium;2-acetyloxyethyl acetate;3H-dithiole;hydride
PubChem CID173152439
Molecular FormulaC9H16Na2O4S2
Molecular Weight298.34 g/mol
Exact Mass298.03
IUPAC Namedisodium;2-acetyloxyethyl acetate;3H-dithiole;hydride
SMILESC1=CSSC1.CC(=O)OCCOC(C)=O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H10O4.C3H4S2.2Na.2H/c1-5(7)9-3-4-10-6(2)8;1-2-4-5-3-1;;;;/h3-4H2,1-2H3;1-2H,3H2;;;;/q;;2*+1;2*-1
InChIKeyTXJJGUUXSJBAQU-UHFFFAOYSA-N
XLogP-3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-3.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride?
The IUPAC name of disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride (CID 173152439) is disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride.
What is the SMILES notation for disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride?
The canonical SMILES for disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride is C1=CSSC1.CC(=O)OCCOC(C)=O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride?
The InChIKey is TXJJGUUXSJBAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.C3H4S2.2Na.2H/c1-5(7)9-3-4-10-6(2)8;1-2-4-5-3-1;;;;/h3-4H2,1-2H3;1-2H,3H2;;;;/q;;2*+1;2*-1.
What are the key properties of disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride?
disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride has a molecular weight of 298.34 g/mol, XLogP of -3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-acetyloxyethyl acetate;3H-dithiole;hydride is sourced from PubChem (CID 173152439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).