3-(3,5-dioxothiomorpholin-4-yl)butanenitrile

C8H10N2O2S — CID 104570637

IUPAC3-(3,5-dioxothiomorpholin-4-yl)butanenitrile
SMILESCC(CC#N)N1C(=O)CSCC1=O
InChIInChI=1S/C8H10N2O2S/c1-6(2-3-9)10-7(11)4-13-5-8(10)12/h6H,2,4-5H2,1H3
InChIKeyFOYCRDVZOVLFAK-UHFFFAOYSA-N
MW198.25 g/mol
LogP0.39
Rot. Bonds2

About 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile

3-(3,5-dioxothiomorpholin-4-yl)butanenitrile (PubChem CID 104570637) has the molecular formula C8H10N2O2S and a molecular weight of 198.25 g/mol. Its IUPAC name is 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile.

Molecular Properties

Compound Name3-(3,5-dioxothiomorpholin-4-yl)butanenitrile
PubChem CID104570637
Molecular FormulaC8H10N2O2S
Molecular Weight198.25 g/mol
Exact Mass198.05
IUPAC Name3-(3,5-dioxothiomorpholin-4-yl)butanenitrile
SMILESCC(CC#N)N1C(=O)CSCC1=O
InChIInChI=1S/C8H10N2O2S/c1-6(2-3-9)10-7(11)4-13-5-8(10)12/h6H,2,4-5H2,1H3
InChIKeyFOYCRDVZOVLFAK-UHFFFAOYSA-N
XLogP0.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.25
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-1-hydroxypropan-2-yl]thiomorpholine-3,5-dione
CID 104570938
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)butanenitrile
CID 61238282
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanenitrile
CID 103979517
4-(1-amino-3-methylbutan-2-yl)thiomorpholine-3,5-dione
CID 104571018
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
3-pyrrolidin-1-ylbutanenitrile
CID 46318245
3-(azocan-1-yl)butanenitrile
CID 60913131
2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
3-(3-methylidenepiperidin-1-yl)butanenitrile
CID 130693759
3-(4-butan-2-ylpiperazin-1-yl)butanenitrile
CID 62773827
3-(1-aminopropan-2-yl)-1,3-thiazolidine-2,4-dione;hydrochloride
CID 86262726
4-(2-methylbut-3-yn-2-yl)thiomorpholine-3,5-dione
CID 104571102

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile?
The IUPAC name of 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile (CID 104570637) is 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile.
What is the SMILES notation for 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile?
The canonical SMILES for 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile is CC(CC#N)N1C(=O)CSCC1=O.
What is the InChIKey of 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile?
The InChIKey is FOYCRDVZOVLFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S/c1-6(2-3-9)10-7(11)4-13-5-8(10)12/h6H,2,4-5H2,1H3.
What are the key properties of 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile?
3-(3,5-dioxothiomorpholin-4-yl)butanenitrile has a molecular weight of 198.25 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxothiomorpholin-4-yl)butanenitrile is sourced from PubChem (CID 104570637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).