3-oxo-3-(thian-4-yl)propanenitrile

C8H11NOS — CID 66584535

IUPAC3-oxo-3-(thian-4-yl)propanenitrile
SMILESN#CCC(=O)C1CCSCC1
InChIInChI=1S/C8H11NOS/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2
InChIKeyFGYYMUJSIBREQI-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.61
Rot. Bonds2

About 3-oxo-3-(thian-4-yl)propanenitrile

3-oxo-3-(thian-4-yl)propanenitrile (PubChem CID 66584535) has the molecular formula C8H11NOS and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-oxo-3-(thian-4-yl)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-(thian-4-yl)propanenitrile
PubChem CID66584535
Molecular FormulaC8H11NOS
Molecular Weight169.25 g/mol
Exact Mass169.06
IUPAC Name3-oxo-3-(thian-4-yl)propanenitrile
SMILESN#CCC(=O)C1CCSCC1
InChIInChI=1S/C8H11NOS/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2
InChIKeyFGYYMUJSIBREQI-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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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(thian-4-yl)propanenitrile?
The IUPAC name of 3-oxo-3-(thian-4-yl)propanenitrile (CID 66584535) is 3-oxo-3-(thian-4-yl)propanenitrile.
What is the SMILES notation for 3-oxo-3-(thian-4-yl)propanenitrile?
The canonical SMILES for 3-oxo-3-(thian-4-yl)propanenitrile is N#CCC(=O)C1CCSCC1.
What is the InChIKey of 3-oxo-3-(thian-4-yl)propanenitrile?
The InChIKey is FGYYMUJSIBREQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NOS/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2.
What are the key properties of 3-oxo-3-(thian-4-yl)propanenitrile?
3-oxo-3-(thian-4-yl)propanenitrile 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-oxo-3-(thian-4-yl)propanenitrile is sourced from PubChem (CID 66584535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).