sodium 4-methylsulfanyl-2-oxobutan-1-olate

C5H9NaO2S — CID 87390153

IUPACsodium 4-methylsulfanyl-2-oxobutan-1-olate
SMILESCSCCC(=O)C[O-].[Na+]
InChIInChI=1S/C5H9O2S.Na/c1-8-3-2-5(7)4-6;/h2-4H2,1H3;/q-1;+1
InChIKeyCVKCMLLJMKTVQQ-UHFFFAOYSA-N
MW156.18 g/mol
LogP-3.33
Rot. Bonds4

About sodium 4-methylsulfanyl-2-oxobutan-1-olate

sodium 4-methylsulfanyl-2-oxobutan-1-olate (PubChem CID 87390153) has the molecular formula C5H9NaO2S and a molecular weight of 156.18 g/mol. Its IUPAC name is sodium 4-methylsulfanyl-2-oxobutan-1-olate.

Molecular Properties

Compound Namesodium 4-methylsulfanyl-2-oxobutan-1-olate
PubChem CID87390153
Molecular FormulaC5H9NaO2S
Molecular Weight156.18 g/mol
Exact Mass156.02
IUPAC Namesodium 4-methylsulfanyl-2-oxobutan-1-olate
SMILESCSCCC(=O)C[O-].[Na+]
InChIInChI=1S/C5H9O2S.Na/c1-8-3-2-5(7)4-6;/h2-4H2,1H3;/q-1;+1
InChIKeyCVKCMLLJMKTVQQ-UHFFFAOYSA-N
XLogP-3.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 5-3.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-methylsulfanyl-2-oxobutan-1-olate?
The IUPAC name of sodium 4-methylsulfanyl-2-oxobutan-1-olate (CID 87390153) is sodium 4-methylsulfanyl-2-oxobutan-1-olate.
What is the SMILES notation for sodium 4-methylsulfanyl-2-oxobutan-1-olate?
The canonical SMILES for sodium 4-methylsulfanyl-2-oxobutan-1-olate is CSCCC(=O)C[O-].[Na+].
What is the InChIKey of sodium 4-methylsulfanyl-2-oxobutan-1-olate?
The InChIKey is CVKCMLLJMKTVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O2S.Na/c1-8-3-2-5(7)4-6;/h2-4H2,1H3;/q-1;+1.
What are the key properties of sodium 4-methylsulfanyl-2-oxobutan-1-olate?
sodium 4-methylsulfanyl-2-oxobutan-1-olate has a molecular weight of 156.18 g/mol, XLogP of -3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methylsulfanyl-2-oxobutan-1-olate is sourced from PubChem (CID 87390153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).