3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile

C8H12N2O2S — CID 63090410

IUPAC3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S/c1-7(2-4-9)10-8-3-5-13(11,12)6-8/h3,5,7-8,10H,2,6H2,1H3
InChIKeyXFMNIVILLNUIPA-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.19
Rot. Bonds3

About 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile

3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile (PubChem CID 63090410) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile
PubChem CID63090410
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C8H12N2O2S/c1-7(2-4-9)10-8-3-5-13(11,12)6-8/h3,5,7-8,10H,2,6H2,1H3
InChIKeyXFMNIVILLNUIPA-UHFFFAOYSA-N
XLogP0.19
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Butylamino)-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 13809525
2-[[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367362
(1,1-Dioxido-2,3-dihydro-3-thienyl)(1-ethylpropyl)amine
CID 50958657
N-tert-butyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 57957330
3-(Methylamino)-2,3-dihydro-1lambda6-thiophene-1,1-dione
CID 58168806
1,1-dioxo-N-propan-2-yl-2,3-dihydrothiophen-3-amine
CID 60694991
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine chloride
CID 21179766
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 21179767
N-(2-methylpropyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 24102552
(3S)-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 55288416
N-ethyl-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60693897
N-(2-methylprop-2-enyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 60694043

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile?
The IUPAC name of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile (CID 63090410) is 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile is CC(CC#N)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile?
The InChIKey is XFMNIVILLNUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-7(2-4-9)10-8-3-5-13(11,12)6-8/h3,5,7-8,10H,2,6H2,1H3.
What are the key properties of 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile?
3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile has a molecular weight of 200.26 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)amino]butanenitrile is sourced from PubChem (CID 63090410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).