2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide

C9H18N2O2S — CID 134964403

IUPAC2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide
SMILESCCNC(=O)C(NC(C)=O)C(C)(C)S
InChIInChI=1S/C9H18N2O2S/c1-5-10-8(13)7(9(3,4)14)11-6(2)12/h7,14H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyIFEJJNAIALEOLY-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.34
Rot. Bonds4

About 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide

2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide (PubChem CID 134964403) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide
PubChem CID134964403
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide
SMILESCCNC(=O)C(NC(C)=O)C(C)(C)S
InChIInChI=1S/C9H18N2O2S/c1-5-10-8(13)7(9(3,4)14)11-6(2)12/h7,14H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKeyIFEJJNAIALEOLY-UHFFFAOYSA-N
XLogP0.34
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide?
The IUPAC name of 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide (CID 134964403) is 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide.
What is the SMILES notation for 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide?
The canonical SMILES for 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide is CCNC(=O)C(NC(C)=O)C(C)(C)S.
What is the InChIKey of 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide?
The InChIKey is IFEJJNAIALEOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-5-10-8(13)7(9(3,4)14)11-6(2)12/h7,14H,5H2,1-4H3,(H,10,13)(H,11,12).
What are the key properties of 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide?
2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide has a molecular weight of 218.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-ethyl-3-methyl-3-sulfanylbutanamide is sourced from PubChem (CID 134964403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).