3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile

C11H13NO2S3 — CID 139452513

IUPAC3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile
SMILESCCS(=O)(=O)c1cccc(C(CC#N)SS)c1
InChIInChI=1S/C11H13NO2S3/c1-2-17(13,14)10-5-3-4-9(8-10)11(16-15)6-7-12/h3-5,8,11,15H,2,6H2,1H3
InChIKeyNMYQSGQPTCNIEN-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.01
Rot. Bonds5

About 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile

3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile (PubChem CID 139452513) has the molecular formula C11H13NO2S3 and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile
PubChem CID139452513
Molecular FormulaC11H13NO2S3
Molecular Weight287.43 g/mol
Exact Mass287.01
IUPAC Name3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile
SMILESCCS(=O)(=O)c1cccc(C(CC#N)SS)c1
InChIInChI=1S/C11H13NO2S3/c1-2-17(13,14)10-5-3-4-9(8-10)11(16-15)6-7-12/h3-5,8,11,15H,2,6H2,1H3
InChIKeyNMYQSGQPTCNIEN-UHFFFAOYSA-N
XLogP3.01
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile?
The IUPAC name of 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile (CID 139452513) is 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile.
What is the SMILES notation for 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile?
The canonical SMILES for 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile is CCS(=O)(=O)c1cccc(C(CC#N)SS)c1.
What is the InChIKey of 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile?
The InChIKey is NMYQSGQPTCNIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S3/c1-2-17(13,14)10-5-3-4-9(8-10)11(16-15)6-7-12/h3-5,8,11,15H,2,6H2,1H3.
What are the key properties of 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile?
3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile has a molecular weight of 287.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(disulfanyl)-3-(3-ethylsulfonylphenyl)propanenitrile is sourced from PubChem (CID 139452513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).