2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide

C12H22N2OS — CID 102914364

IUPAC2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
SMILESCC(C)C(CNC(=O)CSCC#N)C(C)C
InChIInChI=1S/C12H22N2OS/c1-9(2)11(10(3)4)7-14-12(15)8-16-6-5-13/h9-11H,6-8H2,1-4H3,(H,14,15)
InChIKeyRYINYNCSBWXWRB-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.29
Rot. Bonds7

About 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide

2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide (PubChem CID 102914364) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide.

Molecular Properties

Compound Name2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
PubChem CID102914364
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC Name2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
SMILESCC(C)C(CNC(=O)CSCC#N)C(C)C
InChIInChI=1S/C12H22N2OS/c1-9(2)11(10(3)4)7-14-12(15)8-16-6-5-13/h9-11H,6-8H2,1-4H3,(H,14,15)
InChIKeyRYINYNCSBWXWRB-UHFFFAOYSA-N
XLogP2.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyanomethylsulfanyl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 83057845
3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]pentanoic acid
CID 81065670
2-(cyanomethylsulfanyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79253051
2-(2-methoxyethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102915012
(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
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
2-(cyanomethylsulfanyl)-N-(2-methoxyethyl)acetamide
CID 82180848
2-(cyanomethylsulfanyl)-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103782079
6-[[2-(cyanomethylsulfanyl)acetyl]amino]-2-methylheptanoic acid
CID 65284856

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The IUPAC name of 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide (CID 102914364) is 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide.
What is the SMILES notation for 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The canonical SMILES for 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide is CC(C)C(CNC(=O)CSCC#N)C(C)C.
What is the InChIKey of 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
The InChIKey is RYINYNCSBWXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-9(2)11(10(3)4)7-14-12(15)8-16-6-5-13/h9-11H,6-8H2,1-4H3,(H,14,15).
What are the key properties of 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide?
2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide has a molecular weight of 242.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethylsulfanyl)-N-(3-methyl-2-propan-2-ylbutyl)acetamide is sourced from PubChem (CID 102914364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).