methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate

C14H17NO4S2 — CID 79612805

IUPACmethyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO4S2/c1-11(14(16)19-2)10-20-7-8-21(17,18)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyDOOREVYFAKTGMI-UHFFFAOYSA-N
MW327.43 g/mol
LogP1.87
Rot. Bonds7

About methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate

methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate (PubChem CID 79612805) has the molecular formula C14H17NO4S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
PubChem CID79612805
Molecular FormulaC14H17NO4S2
Molecular Weight327.43 g/mol
Exact Mass327.06
IUPAC Namemethyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate
SMILESCOC(=O)C(C)CSCCS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H17NO4S2/c1-11(14(16)19-2)10-20-7-8-21(17,18)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3
InChIKeyDOOREVYFAKTGMI-UHFFFAOYSA-N
XLogP1.87
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.87
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

methyl 3-(2-chloro-4-cyanophenyl)sulfanyl-2-methylpropanoate
CID 66114229
methyl 2-[2-(4-cyanophenyl)sulfonylethyl-methylamino]acetate
CID 79671266
2-[2-(4-cyanophenyl)sulfonylethylamino]ethyl carbamate
CID 83210172
4-[2-(5-methylhexan-2-ylamino)ethylsulfonyl]benzonitrile
CID 79591977
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
3-[2-(4-cyanophenyl)sulfonylethylamino]-2,2-dimethylpropanamide
CID 106275947
4-(2-pentan-2-yloxyethylsulfonyl)benzonitrile
CID 102981728
ethyl 2-[2-(3-cyanophenyl)sulfonylethylsulfanyl]acetate
CID 115563389
4-[2-(4-fluorophenyl)sulfanylethylsulfonyl]benzonitrile
CID 79591983
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
4-[2-[1-(dimethylamino)propan-2-ylamino]ethylsulfonyl]benzonitrile
CID 82938564
4-[2-(2,3,3-trimethylbutylamino)ethylsulfonyl]benzonitrile
CID 83142179

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate (CID 79612805) is methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate is COC(=O)C(C)CSCCS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate?
The InChIKey is DOOREVYFAKTGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S2/c1-11(14(16)19-2)10-20-7-8-21(17,18)13-5-3-12(9-15)4-6-13/h3-6,11H,7-8,10H2,1-2H3.
What are the key properties of methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate?
methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate has a molecular weight of 327.43 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-cyanophenyl)sulfonylethylsulfanyl]-2-methylpropanoate is sourced from PubChem (CID 79612805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).