4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile

C9H16N2O2S — CID 81039162

IUPAC4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
SMILESN#CCCCNCC1CCCS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h9,11H,1-4,6-8H2
InChIKeyQBVFTHUMCYQMDR-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.46
Rot. Bonds5

About 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile

4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile (PubChem CID 81039162) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
PubChem CID81039162
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile
SMILESN#CCCCNCC1CCCS1(=O)=O
InChIInChI=1S/C9H16N2O2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h9,11H,1-4,6-8H2
InChIKeyQBVFTHUMCYQMDR-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1,1-dioxothiolan-2-yl)methyl]pentan-1-amine
CID 81039195
6-[(1,1-dioxothiolan-2-yl)methylamino]-2,2-dimethylhexanenitrile
CID 106709462
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
2-[(1,1-dioxothiolan-2-yl)methylamino]ethanesulfonamide
CID 114385112
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2-ethylbutan-1-amine
CID 97053070
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
CID 106452257
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-en-1-amine
CID 81039342
5-[[(1,1-dioxothiolan-2-yl)methylamino]methyl]thiophene-3-carbonitrile
CID 81038446
N-(3-cyanopropyl)-1,1-dioxothiane-2-carboxamide
CID 104519274
N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-diethylbutan-1-amine
CID 75453132
3-[(1,1-dioxothiolan-2-yl)methylamino]-1,1,1-trifluoropropan-2-ol
CID 81039496

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile?
The IUPAC name of 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile (CID 81039162) is 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile?
The canonical SMILES for 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile is N#CCCCNCC1CCCS1(=O)=O.
What is the InChIKey of 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile?
The InChIKey is QBVFTHUMCYQMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-5-1-2-6-11-8-9-4-3-7-14(9,12)13/h9,11H,1-4,6-8H2.
What are the key properties of 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile?
4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-2-yl)methylamino]butanenitrile is sourced from PubChem (CID 81039162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).