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

C9H16N2S — CID 60915029

IUPAC3-[methyl(thiolan-3-yl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCSC1
InChIInChI=1S/C9H16N2S/c1-8(3-5-10)11(2)9-4-6-12-7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeyIHUJFVBXMAVUMI-UHFFFAOYSA-N
MW184.31 g/mol
LogP1.73
Rot. Bonds3

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

3-[methyl(thiolan-3-yl)amino]butanenitrile (PubChem CID 60915029) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-[methyl(thiolan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl(thiolan-3-yl)amino]butanenitrile
PubChem CID60915029
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-[methyl(thiolan-3-yl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCSC1
InChIInChI=1S/C9H16N2S/c1-8(3-5-10)11(2)9-4-6-12-7-9/h8-9H,3-4,6-7H2,1-2H3
InChIKeyIHUJFVBXMAVUMI-UHFFFAOYSA-N
XLogP1.73
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

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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
N-methyl-N-propan-2-ylthiolan-3-amine
CID 130194928
N,N-diethylthiolan-3-amine
CID 130842170
N-ethyl-N-propan-2-ylthiolan-3-amine
CID 145697758
5-(3-Pyrrolidin-1-ylpropylsulfanyl)pentanenitrile
CID 156225730
N,N,N'-trimethyl-N'-[(3R)-thiolan-3-yl]ethane-1,2-diamine
CID 31196439
N,N,N'-trimethyl-N'-[(3S)-thiolan-3-yl]ethane-1,2-diamine
CID 31196441
3-[Methyl(thiolan-3-yl)amino]pentanenitrile
CID 43296619
2-Methyl-3-[methyl(thiolan-3-yl)amino]propanenitrile
CID 43296620
3-[Methyl(thiolan-3-yl)amino]propanenitrile
CID 43296634
4-[Methyl(thiolan-3-yl)amino]butanenitrile
CID 43296639

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(thiolan-3-yl)amino]butanenitrile?
The IUPAC name of 3-[methyl(thiolan-3-yl)amino]butanenitrile (CID 60915029) is 3-[methyl(thiolan-3-yl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl(thiolan-3-yl)amino]butanenitrile?
The canonical SMILES for 3-[methyl(thiolan-3-yl)amino]butanenitrile is CC(CC#N)N(C)C1CCSC1.
What is the InChIKey of 3-[methyl(thiolan-3-yl)amino]butanenitrile?
The InChIKey is IHUJFVBXMAVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-8(3-5-10)11(2)9-4-6-12-7-9/h8-9H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[methyl(thiolan-3-yl)amino]butanenitrile?
3-[methyl(thiolan-3-yl)amino]butanenitrile has a molecular weight of 184.31 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(thiolan-3-yl)amino]butanenitrile is sourced from PubChem (CID 60915029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).