2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile

C13H17FN2OS — CID 112540650

IUPAC2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile
SMILESCC(C)CN=S(=O)(CC#N)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2OS/c1-11(2)9-16-18(17,8-7-15)10-12-3-5-13(14)6-4-12/h3-6,11H,8-10H2,1-2H3
InChIKeyZTJSGDSALOYWAC-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.97
Rot. Bonds5

About 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile

2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile (PubChem CID 112540650) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile.

Molecular Properties

Compound Name2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile
PubChem CID112540650
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile
SMILESCC(C)CN=S(=O)(CC#N)Cc1ccc(F)cc1
InChIInChI=1S/C13H17FN2OS/c1-11(2)9-16-18(17,8-7-15)10-12-3-5-13(14)6-4-12/h3-6,11H,8-10H2,1-2H3
InChIKeyZTJSGDSALOYWAC-UHFFFAOYSA-N
XLogP2.97
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile?
The IUPAC name of 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile (CID 112540650) is 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile.
What is the SMILES notation for 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile?
The canonical SMILES for 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile is CC(C)CN=S(=O)(CC#N)Cc1ccc(F)cc1.
What is the InChIKey of 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile?
The InChIKey is ZTJSGDSALOYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-11(2)9-16-18(17,8-7-15)10-12-3-5-13(14)6-4-12/h3-6,11H,8-10H2,1-2H3.
What are the key properties of 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile?
2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile has a molecular weight of 268.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[S-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)sulfonimidoyl]acetonitrile is sourced from PubChem (CID 112540650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).