2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide

C9H16N2O2S — CID 79253051

IUPAC2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(CO)NC(=O)CSCC#N
InChIInChI=1S/C9H16N2O2S/c1-7(2)8(5-12)11-9(13)6-14-4-3-10/h7-8,12H,4-6H2,1-2H3,(H,11,13)
InChIKeyRWLSLAVTRZESRB-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.38
Rot. Bonds6

About 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide

2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide (PubChem CID 79253051) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
PubChem CID79253051
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
SMILESCC(C)C(CO)NC(=O)CSCC#N
InChIInChI=1S/C9H16N2O2S/c1-7(2)8(5-12)11-9(13)6-14-4-3-10/h7-8,12H,4-6H2,1-2H3,(H,11,13)
InChIKeyRWLSLAVTRZESRB-UHFFFAOYSA-N
XLogP0.38
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide (CID 79253051) is 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide is CC(C)C(CO)NC(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide?
The InChIKey is RWLSLAVTRZESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(2)8(5-12)11-9(13)6-14-4-3-10/h7-8,12H,4-6H2,1-2H3,(H,11,13).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide?
2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide has a molecular weight of 216.31 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 79253051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).