2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide

C9H16N2O2S — CID 115767153

IUPAC2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
SMILESCCC(CCO)NC(=O)CSCC#N
InChIInChI=1S/C9H16N2O2S/c1-2-8(3-5-12)11-9(13)7-14-6-4-10/h8,12H,2-3,5-7H2,1H3,(H,11,13)
InChIKeyZBGDRMRLQREMOL-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.52
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide

2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide (PubChem CID 115767153) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
PubChem CID115767153
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
SMILESCCC(CCO)NC(=O)CSCC#N
InChIInChI=1S/C9H16N2O2S/c1-2-8(3-5-12)11-9(13)7-14-6-4-10/h8,12H,2-3,5-7H2,1H3,(H,11,13)
InChIKeyZBGDRMRLQREMOL-UHFFFAOYSA-N
XLogP0.52
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.52
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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Related Compounds

2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 103919822
2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782079
(2R)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 78972935
(2S)-2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 61131350
2-[[2-(cyanomethylsulfanyl)acetyl]amino]propanoic acid
CID 43355391
2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253051
2-cyano-N-(1-hydroxypentan-3-yl)propanamide
CID 115767204
2-(cyanomethylsulfanyl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 114010121
3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 81065670
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856
2-[(3-chlorophenyl)methylsulfanyl]-N-(1-hydroxypentan-3-yl)acetamide
CID 109478805
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide (CID 115767153) is 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide is CCC(CCO)NC(=O)CSCC#N.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide?
The InChIKey is ZBGDRMRLQREMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-2-8(3-5-12)11-9(13)7-14-6-4-10/h8,12H,2-3,5-7H2,1H3,(H,11,13).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide?
2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide has a molecular weight of 216.31 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide is sourced from PubChem (CID 115767153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).