2-(3-ethylsulfonylcyclobutylidene)acetonitrile

C8H11NO2S — CID 146601269

IUPAC2-(3-ethylsulfonylcyclobutylidene)acetonitrile
SMILESCCS(=O)(=O)C1CC(=CC#N)C1
InChIInChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-7(6-8)3-4-9/h3,8H,2,5-6H2,1H3/b7-3-
InChIKeyZLIBWTMFCRKUTD-CLTKARDFSA-N
MW185.25 g/mol
LogP1.03
Rot. Bonds2

About 2-(3-ethylsulfonylcyclobutylidene)acetonitrile

2-(3-ethylsulfonylcyclobutylidene)acetonitrile (PubChem CID 146601269) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(3-ethylsulfonylcyclobutylidene)acetonitrile.

Molecular Properties

Compound Name2-(3-ethylsulfonylcyclobutylidene)acetonitrile
PubChem CID146601269
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-(3-ethylsulfonylcyclobutylidene)acetonitrile
SMILESCCS(=O)(=O)C1CC(=CC#N)C1
InChIInChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-7(6-8)3-4-9/h3,8H,2,5-6H2,1H3/b7-3-
InChIKeyZLIBWTMFCRKUTD-CLTKARDFSA-N
XLogP1.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Methylsulfonylhex-2-enenitrile
CID 90046812
(E)-7-methylsulfonylhept-2-enenitrile
CID 90047007
7-Methylsulfonylhept-2-enenitrile
CID 123809446
(E)-6-methylsulfonylhex-2-enenitrile
CID 140679069
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
CID 155700343
(2E)-2-(2-methylsulfonylcyclopentylidene)acetonitrile
CID 65050057
2-(1,1-Dioxothian-3-ylidene)acetonitrile
CID 77013068
2-(2-Methylsulfonylcyclopentylidene)acetonitrile
CID 77058485
(2Z)-2-(2-methyl-1,1-dioxothiolan-3-ylidene)acetonitrile
CID 133686436

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylcyclobutylidene)acetonitrile?
The IUPAC name of 2-(3-ethylsulfonylcyclobutylidene)acetonitrile (CID 146601269) is 2-(3-ethylsulfonylcyclobutylidene)acetonitrile.
What is the SMILES notation for 2-(3-ethylsulfonylcyclobutylidene)acetonitrile?
The canonical SMILES for 2-(3-ethylsulfonylcyclobutylidene)acetonitrile is CCS(=O)(=O)C1CC(=CC#N)C1.
What is the InChIKey of 2-(3-ethylsulfonylcyclobutylidene)acetonitrile?
The InChIKey is ZLIBWTMFCRKUTD-CLTKARDFSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-12(10,11)8-5-7(6-8)3-4-9/h3,8H,2,5-6H2,1H3/b7-3-.
What are the key properties of 2-(3-ethylsulfonylcyclobutylidene)acetonitrile?
2-(3-ethylsulfonylcyclobutylidene)acetonitrile has a molecular weight of 185.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonylcyclobutylidene)acetonitrile is sourced from PubChem (CID 146601269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).