3-[(1,1-dioxothian-3-yl)amino]butanenitrile

C9H16N2O2S — CID 63922147

IUPAC3-[(1,1-dioxothian-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-8(4-5-10)11-9-3-2-6-14(12,13)7-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyZBKOHJXAQLBOHR-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.46
Rot. Bonds3

About 3-[(1,1-dioxothian-3-yl)amino]butanenitrile

3-[(1,1-dioxothian-3-yl)amino]butanenitrile (PubChem CID 63922147) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]butanenitrile
PubChem CID63922147
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]butanenitrile
SMILESCC(CC#N)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16N2O2S/c1-8(4-5-10)11-9-3-2-6-14(12,13)7-9/h8-9,11H,2-4,6-7H2,1H3
InChIKeyZBKOHJXAQLBOHR-UHFFFAOYSA-N
XLogP0.46
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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

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Related Compounds

(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
CID 63923333
3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
CID 77028702
1,1-dioxo-N-(1-pyrrolidin-2-ylpropan-2-yl)thian-3-amine
CID 79540198
2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
CID 63922916
3-[(1,1-dioxothian-3-yl)amino]-2-methylbutan-1-ol
CID 115901106
3-[(4-methylcycloheptyl)amino]butanenitrile
CID 102795029
3-(thietan-3-ylamino)butanenitrile
CID 126994404
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
CID 102904188

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]butanenitrile?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]butanenitrile (CID 63922147) is 3-[(1,1-dioxothian-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]butanenitrile is CC(CC#N)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]butanenitrile?
The InChIKey is ZBKOHJXAQLBOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-8(4-5-10)11-9-3-2-6-14(12,13)7-9/h8-9,11H,2-4,6-7H2,1H3.
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]butanenitrile?
3-[(1,1-dioxothian-3-yl)amino]butanenitrile has a molecular weight of 216.31 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]butanenitrile is sourced from PubChem (CID 63922147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).