2-methyl-3-thiomorpholin-4-ylpropanenitrile

C8H14N2S — CID 43174855

IUPAC2-methyl-3-thiomorpholin-4-ylpropanenitrile
SMILESCC(C#N)CN1CCSCC1
InChIInChI=1S/C8H14N2S/c1-8(6-9)7-10-2-4-11-5-3-10/h8H,2-5,7H2,1H3
InChIKeyVYONNGJUWBPBTQ-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.19
Rot. Bonds2

About 2-methyl-3-thiomorpholin-4-ylpropanenitrile

2-methyl-3-thiomorpholin-4-ylpropanenitrile (PubChem CID 43174855) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is 2-methyl-3-thiomorpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-thiomorpholin-4-ylpropanenitrile
PubChem CID43174855
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name2-methyl-3-thiomorpholin-4-ylpropanenitrile
SMILESCC(C#N)CN1CCSCC1
InChIInChI=1S/C8H14N2S/c1-8(6-9)7-10-2-4-11-5-3-10/h8H,2-5,7H2,1H3
InChIKeyVYONNGJUWBPBTQ-UHFFFAOYSA-N
XLogP1.19
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-methyl-3-morpholin-4-ylpropanenitrile
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3-(4-butan-2-ylpiperazin-1-yl)-2-methylpropanenitrile
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3-(4-ethylsulfonylpiperazin-1-yl)-2-methylpropanenitrile
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2-methyl-3-(4-triethylsilylpiperazin-1-yl)propanenitrile
CID 140660684
(2S)-3-methyl-1-thiomorpholin-4-ylbutan-2-amine
CID 28787625
3-(4-ethoxypiperidin-1-yl)-2-methylpropanenitrile
CID 61220882
3-(3,4-dihydroxypyrrolidin-1-yl)-2-methylpropanenitrile
CID 106669465
3-methyl-4-thiomorpholin-4-ylbutan-1-amine
CID 80544101
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylpropanenitrile
CID 130778622
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylpropanenitrile
CID 115559882

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-thiomorpholin-4-ylpropanenitrile?
The IUPAC name of 2-methyl-3-thiomorpholin-4-ylpropanenitrile (CID 43174855) is 2-methyl-3-thiomorpholin-4-ylpropanenitrile.
What is the SMILES notation for 2-methyl-3-thiomorpholin-4-ylpropanenitrile?
The canonical SMILES for 2-methyl-3-thiomorpholin-4-ylpropanenitrile is CC(C#N)CN1CCSCC1.
What is the InChIKey of 2-methyl-3-thiomorpholin-4-ylpropanenitrile?
The InChIKey is VYONNGJUWBPBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2S/c1-8(6-9)7-10-2-4-11-5-3-10/h8H,2-5,7H2,1H3.
What are the key properties of 2-methyl-3-thiomorpholin-4-ylpropanenitrile?
2-methyl-3-thiomorpholin-4-ylpropanenitrile has a molecular weight of 170.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-thiomorpholin-4-ylpropanenitrile is sourced from PubChem (CID 43174855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).