4-[methyl(thiolan-3-yl)amino]butanenitrile

C9H16N2S — CID 43296639

IUPAC4-[methyl(thiolan-3-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCSC1
InChIInChI=1S/C9H16N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-4,6-8H2,1H3
InChIKeyLACOPSAUINCPIZ-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds4

About 4-[methyl(thiolan-3-yl)amino]butanenitrile

4-[methyl(thiolan-3-yl)amino]butanenitrile (PubChem CID 43296639) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 4-[methyl(thiolan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name4-[methyl(thiolan-3-yl)amino]butanenitrile
PubChem CID43296639
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name4-[methyl(thiolan-3-yl)amino]butanenitrile
SMILESCN(CCCC#N)C1CCSC1
InChIInChI=1S/C9H16N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-4,6-8H2,1H3
InChIKeyLACOPSAUINCPIZ-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(propan-2-yl)thiolan-3-amine
CID 22975545
2-[Cyanomethyl(2-methylsulfanylethyl)amino]-4-methylsulfanylbutanenitrile
CID 88416001
1-Propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 118965706
N-methyl-N-propan-2-ylthiolan-3-amine
CID 130194928
N,N-diethylthiolan-3-amine
CID 130842170
(3S)-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 137471176
(3R)-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 140959015
N-ethyl-N-propan-2-ylthiolan-3-amine
CID 145697758
5-(3-Pyrrolidin-1-ylpropylsulfanyl)pentanenitrile
CID 156225730
2-(1,3-Thiazolidin-3-yl)pentanenitrile
CID 175743883
3-[Methyl(thiolan-3-yl)amino]pentanenitrile
CID 43296619
2-Methyl-3-[methyl(thiolan-3-yl)amino]propanenitrile
CID 43296620

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiolan-3-yl)amino]butanenitrile?
The IUPAC name of 4-[methyl(thiolan-3-yl)amino]butanenitrile (CID 43296639) is 4-[methyl(thiolan-3-yl)amino]butanenitrile.
What is the SMILES notation for 4-[methyl(thiolan-3-yl)amino]butanenitrile?
The canonical SMILES for 4-[methyl(thiolan-3-yl)amino]butanenitrile is CN(CCCC#N)C1CCSC1.
What is the InChIKey of 4-[methyl(thiolan-3-yl)amino]butanenitrile?
The InChIKey is LACOPSAUINCPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-4,6-8H2,1H3.
What are the key properties of 4-[methyl(thiolan-3-yl)amino]butanenitrile?
4-[methyl(thiolan-3-yl)amino]butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiolan-3-yl)amino]butanenitrile is sourced from PubChem (CID 43296639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).