2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide

C9H17N3O2S — CID 81194531

IUPAC2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
SMILESCC(CCN)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C9H17N3O2S/c1-8(3-5-11)15(14)7-9(13)12-6-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyVWYWWSGYCLAIEL-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.50
Rot. Bonds7

About 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide

2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide (PubChem CID 81194531) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
PubChem CID81194531
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
SMILESCC(CCN)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C9H17N3O2S/c1-8(3-5-11)15(14)7-9(13)12-6-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13)
InChIKeyVWYWWSGYCLAIEL-UHFFFAOYSA-N
XLogP-0.50
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.50
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

methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66113309
2-(4-aminobutan-2-ylsulfinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 81195692
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229467
methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66116215
2-(2-aminopropylsulfonyl)-N-(2-cyanoethyl)acetamide
CID 81190030
2-(3-aminobutylsulfanyl)-N-(2-cyanoethyl)acetamide
CID 66234869
5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
2-amino-N-(3-cyanopropyl)acetamide
CID 62666255
2-(2-aminopropylsulfanyl)-N-(2-cyanoethyl)acetamide
CID 66219221
N-(2-cyanoethyl)butanamide
CID 14899794
2-(2-aminophenyl)sulfinyl-N-(2-cyanoethyl)acetamide
CID 61368440
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide (CID 81194531) is 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide is CC(CCN)S(=O)CC(=O)NCCC#N.
What is the InChIKey of 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide?
The InChIKey is VWYWWSGYCLAIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-8(3-5-11)15(14)7-9(13)12-6-2-4-10/h8H,2-3,5-7,11H2,1H3,(H,12,13).
What are the key properties of 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide?
2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide has a molecular weight of 231.32 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 81194531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).