2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile

C12H13FN2O2S — CID 81038557

IUPAC2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H13FN2O2S/c13-10-3-4-12(9(6-10)7-14)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2
InChIKeyWHMLPLRGEDRDBF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.69
Rot. Bonds3

About 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile

2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile (PubChem CID 81038557) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
PubChem CID81038557
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCC1CCCS1(=O)=O
InChIInChI=1S/C12H13FN2O2S/c13-10-3-4-12(9(6-10)7-14)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2
InChIKeyWHMLPLRGEDRDBF-UHFFFAOYSA-N
XLogP1.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile (CID 81038557) is 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NCC1CCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile?
The InChIKey is WHMLPLRGEDRDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-10-3-4-12(9(6-10)7-14)15-8-11-2-1-5-18(11,16)17/h3-4,6,11,15H,1-2,5,8H2.
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile?
2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 81038557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).