3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile

C9H16N2O2S — CID 60914671

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-8(3-5-10)11(2)9-4-6-14(12,13)7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeySAXWKXXFRWVXGI-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.41
Rot. Bonds3

About 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile

3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile (PubChem CID 60914671) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
PubChem CID60914671
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile
SMILESCC(CC#N)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-8(3-5-10)11(2)9-4-6-14(12,13)7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeySAXWKXXFRWVXGI-UHFFFAOYSA-N
XLogP0.41
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile (CID 60914671) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile is CC(CC#N)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
The InChIKey is SAXWKXXFRWVXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-8(3-5-10)11(2)9-4-6-14(12,13)7-9/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile?
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]butanenitrile is sourced from PubChem (CID 60914671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).