2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile

C6H7NO2S — CID 18512651

IUPAC2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile
SMILESN#CCC1C=CCS1(=O)=O
InChIInChI=1S/C6H7NO2S/c7-4-3-6-2-1-5-10(6,8)9/h1-2,6H,3,5H2
InChIKeyJSFAKTYGMFMVLA-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.25
Rot. Bonds1

About 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile

2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile (PubChem CID 18512651) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile
PubChem CID18512651
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile
SMILESN#CCC1C=CCS1(=O)=O
InChIInChI=1S/C6H7NO2S/c7-4-3-6-2-1-5-10(6,8)9/h1-2,6H,3,5H2
InChIKeyJSFAKTYGMFMVLA-UHFFFAOYSA-N
XLogP0.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile?
The IUPAC name of 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile (CID 18512651) is 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile.
What is the SMILES notation for 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile?
The canonical SMILES for 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile is N#CCC1C=CCS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile?
The InChIKey is JSFAKTYGMFMVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c7-4-3-6-2-1-5-10(6,8)9/h1-2,6H,3,5H2.
What are the key properties of 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile?
2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile has a molecular weight of 157.19 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,5-dihydrothiophen-2-yl)acetonitrile is sourced from PubChem (CID 18512651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).