2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide

C12H20N2OS — CID 107296193

IUPAC2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide
SMILESCCC(C#N)(CC)C(=O)NCC1CCSC1
InChIInChI=1S/C12H20N2OS/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-16-8-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRTRVSMXQMSRLQF-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.19
Rot. Bonds5

About 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide

2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide (PubChem CID 107296193) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide
PubChem CID107296193
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide
SMILESCCC(C#N)(CC)C(=O)NCC1CCSC1
InChIInChI=1S/C12H20N2OS/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-16-8-10/h10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRTRVSMXQMSRLQF-UHFFFAOYSA-N
XLogP2.19
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide?
The IUPAC name of 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide (CID 107296193) is 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide.
What is the SMILES notation for 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide?
The canonical SMILES for 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide is CCC(C#N)(CC)C(=O)NCC1CCSC1.
What is the InChIKey of 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide?
The InChIKey is RTRVSMXQMSRLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-12(4-2,9-13)11(15)14-7-10-5-6-16-8-10/h10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide?
2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide has a molecular weight of 240.37 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-ethyl-N-(thiolan-3-ylmethyl)butanamide is sourced from PubChem (CID 107296193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).