N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide

C9H16N2OS — CID 82531471

IUPACN-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
SMILESCCC(C)NC(=O)CSCCC#N
InChIInChI=1S/C9H16N2OS/c1-3-8(2)11-9(12)7-13-6-4-5-10/h8H,3-4,6-7H2,1-2H3,(H,11,12)
InChIKeyPTRWQYMPNAQPSO-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.55
Rot. Bonds6

About N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide

N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide (PubChem CID 82531471) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
PubChem CID82531471
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC NameN-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide
SMILESCCC(C)NC(=O)CSCCC#N
InChIInChI=1S/C9H16N2OS/c1-3-8(2)11-9(12)7-13-6-4-5-10/h8H,3-4,6-7H2,1-2H3,(H,11,12)
InChIKeyPTRWQYMPNAQPSO-UHFFFAOYSA-N
XLogP1.55
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide?
The IUPAC name of N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide (CID 82531471) is N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide is CCC(C)NC(=O)CSCCC#N.
What is the InChIKey of N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide?
The InChIKey is PTRWQYMPNAQPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-8(2)11-9(12)7-13-6-4-5-10/h8H,3-4,6-7H2,1-2H3,(H,11,12).
What are the key properties of N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide?
N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide has a molecular weight of 200.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(2-cyanoethylsulfanyl)acetamide is sourced from PubChem (CID 82531471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).