sodium 1-ethylsulfanylpropan-1-olate

C5H10NaOS+ — CID 172696161

IUPACsodium 1-ethylsulfanylpropan-1-olate
SMILESCCS[C+]([O-])CC.[Na+]
InChIInChI=1S/C5H10OS.Na/c1-3-5(6)7-4-2;/h3-4H2,1-2H3;/q;+1
InChIKeyCIQZQWIVJSZAMD-UHFFFAOYSA-N
MW141.19 g/mol
LogP-2.00
Rot. Bonds3

About sodium 1-ethylsulfanylpropan-1-olate

sodium 1-ethylsulfanylpropan-1-olate (PubChem CID 172696161) has the molecular formula C5H10NaOS+ and a molecular weight of 141.19 g/mol. Its IUPAC name is sodium 1-ethylsulfanylpropan-1-olate.

Molecular Properties

Compound Namesodium 1-ethylsulfanylpropan-1-olate
PubChem CID172696161
Molecular FormulaC5H10NaOS+
Molecular Weight141.19 g/mol
Exact Mass141.03
IUPAC Namesodium 1-ethylsulfanylpropan-1-olate
SMILESCCS[C+]([O-])CC.[Na+]
InChIInChI=1S/C5H10OS.Na/c1-3-5(6)7-4-2;/h3-4H2,1-2H3;/q;+1
InChIKeyCIQZQWIVJSZAMD-UHFFFAOYSA-N
XLogP-2.00
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 5-2.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-ethylsulfanylpropan-1-olate?
The IUPAC name of sodium 1-ethylsulfanylpropan-1-olate (CID 172696161) is sodium 1-ethylsulfanylpropan-1-olate.
What is the SMILES notation for sodium 1-ethylsulfanylpropan-1-olate?
The canonical SMILES for sodium 1-ethylsulfanylpropan-1-olate is CCS[C+]([O-])CC.[Na+].
What is the InChIKey of sodium 1-ethylsulfanylpropan-1-olate?
The InChIKey is CIQZQWIVJSZAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10OS.Na/c1-3-5(6)7-4-2;/h3-4H2,1-2H3;/q;+1.
What are the key properties of sodium 1-ethylsulfanylpropan-1-olate?
sodium 1-ethylsulfanylpropan-1-olate has a molecular weight of 141.19 g/mol, XLogP of -2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethylsulfanylpropan-1-olate is sourced from PubChem (CID 172696161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).