4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile

C9H16N2O2S — CID 60720124

IUPAC4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
SMILESCC1(NCCCC#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3
InChIKeyOBNUVDSLHUTABM-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.46
Rot. Bonds4

About 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile

4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile (PubChem CID 60720124) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
PubChem CID60720124
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
SMILESCC1(NCCCC#N)CCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3
InChIKeyOBNUVDSLHUTABM-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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

2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]ethanol
CID 7059103
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
3-methyl-1,1-dioxo-N-(2-propan-2-yloxyethyl)thiolan-3-amine
CID 60720123
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
CID 81079908
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
N-[(E)-but-2-enyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 103608632
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991
2-amino-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]propanamide
CID 103245063
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-propan-2-ylacetamide
CID 60720147
N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 104501609
N,3-dimethyl-1,1-dioxothiolan-3-amine;hydrochloride
CID 18559021

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The IUPAC name of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile (CID 60720124) is 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile.
What is the SMILES notation for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The canonical SMILES for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile is CC1(NCCCC#N)CCS(=O)(=O)C1.
What is the InChIKey of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
The InChIKey is OBNUVDSLHUTABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-9(11-6-3-2-5-10)4-7-14(12,13)8-9/h11H,2-4,6-8H2,1H3.
What are the key properties of 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile?
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile is sourced from PubChem (CID 60720124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).