2-(1,3-dithian-2-yl)-3-oxobutanenitrile

C8H11NOS2 — CID 102384932

IUPAC2-(1,3-dithian-2-yl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C1SCCCS1
InChIInChI=1S/C8H11NOS2/c1-6(10)7(5-9)8-11-3-2-4-12-8/h7-8H,2-4H2,1H3
InChIKeyTXNHUNSMDBQYRV-UHFFFAOYSA-N
MW201.32 g/mol
LogP1.91
Rot. Bonds2

About 2-(1,3-dithian-2-yl)-3-oxobutanenitrile

2-(1,3-dithian-2-yl)-3-oxobutanenitrile (PubChem CID 102384932) has the molecular formula C8H11NOS2 and a molecular weight of 201.32 g/mol. Its IUPAC name is 2-(1,3-dithian-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-dithian-2-yl)-3-oxobutanenitrile
PubChem CID102384932
Molecular FormulaC8H11NOS2
Molecular Weight201.32 g/mol
Exact Mass201.03
IUPAC Name2-(1,3-dithian-2-yl)-3-oxobutanenitrile
SMILESCC(=O)C(C#N)C1SCCCS1
InChIInChI=1S/C8H11NOS2/c1-6(10)7(5-9)8-11-3-2-4-12-8/h7-8H,2-4H2,1H3
InChIKeyTXNHUNSMDBQYRV-UHFFFAOYSA-N
XLogP1.91
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
CID 102093400
bis(1,3-dithian-2-yl)methanol
CID 15195213
(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
CID 130731467
(3S)-3-(1,3-dithian-2-yl)butan-1-ol
CID 641992
2-fluoro-1-(thian-2-yl)butane-1,3-dione
CID 151070272
N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
CID 80593789
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
CID 577073
1,3-dithian-2-yl(methyl)carbamic acid
CID 174987855
2-acetyl-3-methyl-4-oxopentanenitrile
CID 59930332
methyl 2-cyano-2-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)acetate
CID 4134380
2-methyl-1-[(2S)-thiolan-2-yl]propan-1-one
CID 142011998

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithian-2-yl)-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-dithian-2-yl)-3-oxobutanenitrile (CID 102384932) is 2-(1,3-dithian-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-dithian-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-dithian-2-yl)-3-oxobutanenitrile is CC(=O)C(C#N)C1SCCCS1.
What is the InChIKey of 2-(1,3-dithian-2-yl)-3-oxobutanenitrile?
The InChIKey is TXNHUNSMDBQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS2/c1-6(10)7(5-9)8-11-3-2-4-12-8/h7-8H,2-4H2,1H3.
What are the key properties of 2-(1,3-dithian-2-yl)-3-oxobutanenitrile?
2-(1,3-dithian-2-yl)-3-oxobutanenitrile has a molecular weight of 201.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithian-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 102384932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).