3-(2-oxopropyl)thiolane-3-carbonitrile

C8H11NOS — CID 131413901

IUPAC3-(2-oxopropyl)thiolane-3-carbonitrile
SMILESCC(=O)CC1(C#N)CCSC1
InChIInChI=1S/C8H11NOS/c1-7(10)4-8(5-9)2-3-11-6-8/h2-4,6H2,1H3
InChIKeyZTDJPDGMAYLMQF-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.61
Rot. Bonds2

About 3-(2-oxopropyl)thiolane-3-carbonitrile

3-(2-oxopropyl)thiolane-3-carbonitrile (PubChem CID 131413901) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-(2-oxopropyl)thiolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-oxopropyl)thiolane-3-carbonitrile
PubChem CID131413901
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3-(2-oxopropyl)thiolane-3-carbonitrile
SMILESCC(=O)CC1(C#N)CCSC1
InChIInChI=1S/C8H11NOS/c1-7(10)4-8(5-9)2-3-11-6-8/h2-4,6H2,1H3
InChIKeyZTDJPDGMAYLMQF-UHFFFAOYSA-N
XLogP1.61
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 ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-Dimethyl-5-(beta-cyanoethyl)-tetrahydro-4-thiopyranone
CID 129870883
2-[2-(2,2-Dimethylpropylsulfanyl)ethyl]-4,4-dimethyl-3-oxopentanenitrile
CID 58263611
(2E)-2-[3-(2-oxopropyl)thiolan-1-ylidene]acetonitrile
CID 59343845
6-Ethylsulfanyl-4-methyl-3-oxohexanenitrile
CID 88577420
3-Oxo-2-(2-propylsulfanylethyl)pentanenitrile
CID 88902507
3-(1-(Methylthiomethyl)cyclopentyl)-3-oxopropanenitrile
CID 90042546
3-(1-Ethylsulfanylcyclopentyl)-3-oxopropanenitrile
CID 141392425
6-Isocyano-3,3-dimethyl-5-oxo-6-(thiolan-1-ylidene)hexanenitrile
CID 141694511
5,5-Dimethyl-3-oxo-2-(thiolan-1-ylidene)heptanedinitrile
CID 142558799
4-Methyl-6-methylsulfanyl-3-oxohexanenitrile
CID 144337076
3-[(2S)-2-methyl-3-oxothiolan-2-yl]propanenitrile
CID 12996388
2-(1,1-Dioxothiolan-3-yl)-2-methyl-3-oxobutanenitrile
CID 65394422

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopropyl)thiolane-3-carbonitrile?
The IUPAC name of 3-(2-oxopropyl)thiolane-3-carbonitrile (CID 131413901) is 3-(2-oxopropyl)thiolane-3-carbonitrile.
What is the SMILES notation for 3-(2-oxopropyl)thiolane-3-carbonitrile?
The canonical SMILES for 3-(2-oxopropyl)thiolane-3-carbonitrile is CC(=O)CC1(C#N)CCSC1.
What is the InChIKey of 3-(2-oxopropyl)thiolane-3-carbonitrile?
The InChIKey is ZTDJPDGMAYLMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c1-7(10)4-8(5-9)2-3-11-6-8/h2-4,6H2,1H3.
What are the key properties of 3-(2-oxopropyl)thiolane-3-carbonitrile?
3-(2-oxopropyl)thiolane-3-carbonitrile has a molecular weight of 169.25 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopropyl)thiolane-3-carbonitrile is sourced from PubChem (CID 131413901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).