2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate

C14H20N2O6S2 — CID 146513939

IUPAC2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
SMILESCSCCC(OC#N)C(=O)OCCOC(=O)C(CCSC)OC#N
InChIInChI=1S/C14H20N2O6S2/c1-23-7-3-11(21-9-15)13(17)19-5-6-20-14(18)12(22-10-16)4-8-24-2/h11-12H,3-8H2,1-2H3
InChIKeyVIJUXOMZCYWGON-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.31
Rot. Bonds13

About 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate

2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate (PubChem CID 146513939) has the molecular formula C14H20N2O6S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
PubChem CID146513939
Molecular FormulaC14H20N2O6S2
Molecular Weight376.46 g/mol
Exact Mass376.08
IUPAC Name2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate
SMILESCSCCC(OC#N)C(=O)OCCOC(=O)C(CCSC)OC#N
InChIInChI=1S/C14H20N2O6S2/c1-23-7-3-11(21-9-15)13(17)19-5-6-20-14(18)12(22-10-16)4-8-24-2/h11-12H,3-8H2,1-2H3
InChIKeyVIJUXOMZCYWGON-UHFFFAOYSA-N
XLogP1.31
TPSA118.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dicyanatopentanoyloxy)ethyl 2,5-dicyanatopentanoate
CID 146514007
2-cyanato-4-ethylsulfanylbutanoic acid
CID 146514055
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-aminooxy-4-methylsulfanylbutanoic acid
CID 548373
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile
CID 150370198
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
2-(2-hydroxyethoxy)-4-methylsulfanylbutanoic acid
CID 83224720
(2S,3R)-3-amino-2-methoxy-5-methylsulfanylpentanoic acid
CID 166684315
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
2-(2-hydroxypropanoyloxy)-4-methylsulfanylbutanoic acid
CID 87753702

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate?
The IUPAC name of 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate (CID 146513939) is 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate?
The canonical SMILES for 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate is CSCCC(OC#N)C(=O)OCCOC(=O)C(CCSC)OC#N.
What is the InChIKey of 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate?
The InChIKey is VIJUXOMZCYWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S2/c1-23-7-3-11(21-9-15)13(17)19-5-6-20-14(18)12(22-10-16)4-8-24-2/h11-12H,3-8H2,1-2H3.
What are the key properties of 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate?
2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate has a molecular weight of 376.46 g/mol, XLogP of 1.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanato-4-methylsulfanylbutanoyl)oxyethyl 2-cyanato-4-methylsulfanylbutanoate is sourced from PubChem (CID 146513939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).