ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate

C13H15NO4S2 — CID 115563389

IUPACethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
SMILESCCOC(=O)CSCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S2/c1-2-18-13(15)10-19-6-7-20(16,17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3
InChIKeyOFEOCGIKTSOLKK-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate

ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate (PubChem CID 115563389) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
PubChem CID115563389
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Nameethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
SMILESCCOC(=O)CSCCS(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C13H15NO4S2/c1-2-18-13(15)10-19-6-7-20(16,17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3
InChIKeyOFEOCGIKTSOLKK-UHFFFAOYSA-N
XLogP1.63
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(3-chlorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563484
ethyl 4-[2-(benzenesulfonyl)ethylsulfanyl]butanoate
CID 101023034
3-[2-(2-ethoxyethylamino)ethylsulfonyl]benzonitrile
CID 115563434
ethyl 2-[benzyl-(3-cyanophenyl)sulfonylamino]acetate
CID 3854313
propyl 2-[(3-cyanophenyl)methylsulfanyl]acetate
CID 82177663
3-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethylsulfonyl]benzonitrile
CID 115563475
3-[2-(3-methylbutylsulfonyl)ethylsulfonyl]benzonitrile
CID 107767270
3-[2-(2-bromophenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563474
3-[2-(2-methoxyethoxyamino)ethylsulfonyl]benzonitrile
CID 82721804
ethyl 2-(2-methylsulfonylethylsulfanyl)acetate
CID 60672364

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate?
The IUPAC name of ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate (CID 115563389) is ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate is CCOC(=O)CSCCS(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate?
The InChIKey is OFEOCGIKTSOLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-2-18-13(15)10-19-6-7-20(16,17)12-5-3-4-11(8-12)9-14/h3-5,8H,2,6-7,10H2,1H3.
What are the key properties of ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate?
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate has a molecular weight of 313.40 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate is sourced from PubChem (CID 115563389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).