N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide

C14H16N2O2S — CID 81452315

IUPACN-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccccc2OCC#N)CCCS1
InChIInChI=1S/C14H16N2O2S/c1-14(7-4-10-19-14)13(17)16-11-5-2-3-6-12(11)18-9-8-15/h2-3,5-6H,4,7,9-10H2,1H3,(H,16,17)
InChIKeyXEHVJYSIZJYVHM-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.81
Rot. Bonds4

About N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide

N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide (PubChem CID 81452315) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide
PubChem CID81452315
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameN-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccccc2OCC#N)CCCS1
InChIInChI=1S/C14H16N2O2S/c1-14(7-4-10-19-14)13(17)16-11-5-2-3-6-12(11)18-9-8-15/h2-3,5-6H,4,7,9-10H2,1H3,(H,16,17)
InChIKeyXEHVJYSIZJYVHM-UHFFFAOYSA-N
XLogP2.81
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide (CID 81452315) is N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2ccccc2OCC#N)CCCS1.
What is the InChIKey of N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide?
The InChIKey is XEHVJYSIZJYVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(7-4-10-19-14)13(17)16-11-5-2-3-6-12(11)18-9-8-15/h2-3,5-6H,4,7,9-10H2,1H3,(H,16,17).
What are the key properties of N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide?
N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide has a molecular weight of 276.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethoxy)phenyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81452315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).