3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile

C8H11NOS — CID 12996388

IUPAC3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile
SMILESC[C@@]1(CCC#N)SCCC1=O
InChIInChI=1S/C8H11NOS/c1-8(4-2-5-9)7(10)3-6-11-8/h2-4,6H2,1H3/t8-/m0/s1
InChIKeyYJYUVCQNBXVQPL-QMMMGPOBSA-N
MW169.25 g/mol
LogP1.75
Rot. Bonds2

About 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile

3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile (PubChem CID 12996388) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile
PubChem CID12996388
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile
SMILESC[C@@]1(CCC#N)SCCC1=O
InChIInChI=1S/C8H11NOS/c1-8(4-2-5-9)7(10)3-6-11-8/h2-4,6H2,1H3/t8-/m0/s1
InChIKeyYJYUVCQNBXVQPL-QMMMGPOBSA-N
XLogP1.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile?
The IUPAC name of 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile (CID 12996388) is 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile is C[C@@]1(CCC#N)SCCC1=O.
What is the InChIKey of 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile?
The InChIKey is YJYUVCQNBXVQPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NOS/c1-8(4-2-5-9)7(10)3-6-11-8/h2-4,6H2,1H3/t8-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile?
3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile has a molecular weight of 169.25 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile is sourced from PubChem (CID 12996388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).