(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid

C5H9NO2SSe — CID 11356558

IUPAC(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid
SMILESCSCC[C@H](N=[Se])C(=O)O
InChIInChI=1S/C5H9NO2SSe/c1-9-3-2-4(6-10)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeySHQDAFLUPMUAME-BYPYZUCNSA-N
MW226.16 g/mol
LogP0.54
Rot. Bonds5

About (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid

(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid (PubChem CID 11356558) has the molecular formula C5H9NO2SSe and a molecular weight of 226.16 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid
PubChem CID11356558
Molecular FormulaC5H9NO2SSe
Molecular Weight226.16 g/mol
Exact Mass226.95
IUPAC Name(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid
SMILESCSCC[C@H](N=[Se])C(=O)O
InChIInChI=1S/C5H9NO2SSe/c1-9-3-2-4(6-10)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeySHQDAFLUPMUAME-BYPYZUCNSA-N
XLogP0.54
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid (CID 11356558) is (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid is CSCC[C@H](N=[Se])C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid?
The InChIKey is SHQDAFLUPMUAME-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H9NO2SSe/c1-9-3-2-4(6-10)5(7)8/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid?
(2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid has a molecular weight of 226.16 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-selenonitrosobutanoic acid is sourced from PubChem (CID 11356558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).