4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile

C13H16N2O2S — CID 63924600

IUPAC4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O2S/c14-8-11-3-5-12(6-4-11)9-15-13-2-1-7-18(16,17)10-13/h3-6,13,15H,1-2,7,9-10H2
InChIKeyGRHIROKYTPMRFT-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.23
Rot. Bonds3

About 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile

4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile (PubChem CID 63924600) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
PubChem CID63924600
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C13H16N2O2S/c14-8-11-3-5-12(6-4-11)9-15-13-2-1-7-18(16,17)10-13/h3-6,13,15H,1-2,7,9-10H2
InChIKeyGRHIROKYTPMRFT-UHFFFAOYSA-N
XLogP1.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
1,1-dioxo-N-[(4-pyrazol-1-ylphenyl)methyl]thian-3-amine
CID 63923324
4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
CID 79459349
4-[[(1,1-dioxothiolan-3-yl)amino]methyl]-3-fluorobenzonitrile
CID 43179437
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)methyl]benzonitrile
CID 60678085

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile?
The IUPAC name of 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile (CID 63924600) is 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile?
The canonical SMILES for 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile is N#Cc1ccc(CNC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile?
The InChIKey is GRHIROKYTPMRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-8-11-3-5-12(6-4-11)9-15-13-2-1-7-18(16,17)10-13/h3-6,13,15H,1-2,7,9-10H2.
What are the key properties of 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile?
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 63924600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).