2-ethylsulfanyl-N-hydroxy-3-oxobutanamide

C6H11NO3S — CID 130031397

IUPAC2-ethylsulfanyl-N-hydroxy-3-oxobutanamide
SMILESCCSC(C(C)=O)C(=O)NO
InChIInChI=1S/C6H11NO3S/c1-3-11-5(4(2)8)6(9)7-10/h5,10H,3H2,1-2H3,(H,7,9)
InChIKeyGFVQBAGKTBJCMW-UHFFFAOYSA-N
MW177.22 g/mol
LogP0.20
Rot. Bonds4

About 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide

2-ethylsulfanyl-N-hydroxy-3-oxobutanamide (PubChem CID 130031397) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-hydroxy-3-oxobutanamide
PubChem CID130031397
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name2-ethylsulfanyl-N-hydroxy-3-oxobutanamide
SMILESCCSC(C(C)=O)C(=O)NO
InChIInChI=1S/C6H11NO3S/c1-3-11-5(4(2)8)6(9)7-10/h5,10H,3H2,1-2H3,(H,7,9)
InChIKeyGFVQBAGKTBJCMW-UHFFFAOYSA-N
XLogP0.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide?
The IUPAC name of 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide (CID 130031397) is 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide.
What is the SMILES notation for 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide?
The canonical SMILES for 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide is CCSC(C(C)=O)C(=O)NO.
What is the InChIKey of 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide?
The InChIKey is GFVQBAGKTBJCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-3-11-5(4(2)8)6(9)7-10/h5,10H,3H2,1-2H3,(H,7,9).
What are the key properties of 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide?
2-ethylsulfanyl-N-hydroxy-3-oxobutanamide has a molecular weight of 177.22 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-hydroxy-3-oxobutanamide is sourced from PubChem (CID 130031397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).