N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide

C9H16N2O2S — CID 66105822

IUPACN-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
SMILESCC(CO)CSCC(=O)NCCC#N
InChIInChI=1S/C9H16N2O2S/c1-8(5-12)6-14-7-9(13)11-4-2-3-10/h8,12H,2,4-7H2,1H3,(H,11,13)
InChIKeyXYGQEJBBBFYPFS-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.38
Rot. Bonds7

About N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide

N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide (PubChem CID 66105822) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
PubChem CID66105822
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC NameN-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
SMILESCC(CO)CSCC(=O)NCCC#N
InChIInChI=1S/C9H16N2O2S/c1-8(5-12)6-14-7-9(13)11-4-2-3-10/h8,12H,2,4-7H2,1H3,(H,11,13)
InChIKeyXYGQEJBBBFYPFS-UHFFFAOYSA-N
XLogP0.38
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 ≤ 50.38
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide (CID 66105822) is N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide is CC(CO)CSCC(=O)NCCC#N.
What is the InChIKey of N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
The InChIKey is XYGQEJBBBFYPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-8(5-12)6-14-7-9(13)11-4-2-3-10/h8,12H,2,4-7H2,1H3,(H,11,13).
What are the key properties of N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide?
N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide has a molecular weight of 216.31 g/mol, XLogP of 0.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide is sourced from PubChem (CID 66105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).