5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile

C12H13FN2O2S — CID 63923237

IUPAC5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H13FN2O2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,8H2
InChIKeyCSTSPCDOXFZDGL-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.69
Rot. Bonds2

About 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile

5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile (PubChem CID 63923237) has the molecular formula C12H13FN2O2S and a molecular weight of 268.31 g/mol. Its IUPAC name is 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
PubChem CID63923237
Molecular FormulaC12H13FN2O2S
Molecular Weight268.31 g/mol
Exact Mass268.07
IUPAC Name5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile
SMILESN#Cc1cc(NC2CCCS(=O)(=O)C2)ccc1F
InChIInChI=1S/C12H13FN2O2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,8H2
InChIKeyCSTSPCDOXFZDGL-UHFFFAOYSA-N
XLogP1.69
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Related Compounds

4-[(1,1-dioxothian-3-yl)amino]-2-fluorophenol
CID 64794825
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzoic acid
CID 63922414
N-(4-fluorophenyl)-1,1-dioxothian-3-amine
CID 63910257
2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817606
2-chloro-4-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
CID 43348079
2-fluoro-5-(thian-3-ylamino)benzonitrile
CID 62872546
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
N-(3-cyano-4-fluorophenyl)-1,1-dioxothiolane-3-carboxamide
CID 63184164
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1-dioxothian-3-amine
CID 63924016
5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
CID 80562506

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile?
The IUPAC name of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile (CID 63923237) is 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile is N#Cc1cc(NC2CCCS(=O)(=O)C2)ccc1F.
What is the InChIKey of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile?
The InChIKey is CSTSPCDOXFZDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2S/c13-12-4-3-10(6-9(12)7-14)15-11-2-1-5-18(16,17)8-11/h3-4,6,11,15H,1-2,5,8H2.
What are the key properties of 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile?
5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile has a molecular weight of 268.31 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothian-3-yl)amino]-2-fluorobenzonitrile is sourced from PubChem (CID 63923237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).