1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate

C15H25NO6S — CID 176775681

IUPAC1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
SMILESCOCCOC(=O)CCC(C)(C#N)C(C)(CS)C(=O)OCCO
InChIInChI=1S/C15H25NO6S/c1-14(10-16,5-4-12(18)21-9-8-20-3)15(2,11-23)13(19)22-7-6-17/h17,23H,4-9,11H2,1-3H3
InChIKeyQGCMQHHWSATDAD-UHFFFAOYSA-N
MW347.43 g/mol
LogP0.96
Rot. Bonds11

About 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate

1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate (PubChem CID 176775681) has the molecular formula C15H25NO6S and a molecular weight of 347.43 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
PubChem CID176775681
Molecular FormulaC15H25NO6S
Molecular Weight347.43 g/mol
Exact Mass347.14
IUPAC Name1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate
SMILESCOCCOC(=O)CCC(C)(C#N)C(C)(CS)C(=O)OCCO
InChIInChI=1S/C15H25NO6S/c1-14(10-16,5-4-12(18)21-9-8-20-3)15(2,11-23)13(19)22-7-6-17/h17,23H,4-9,11H2,1-3H3
InChIKeyQGCMQHHWSATDAD-UHFFFAOYSA-N
XLogP0.96
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-4,5,5-trimethylhexanoyl)oxypropyl 4-cyano-4,5,5-trimethylhexanoate
CID 118257808
5-(2-methoxyethoxy)-2,2-dimethyl-5-oxopentanoic acid
CID 135339214
[(Z)-8-(4-cyano-4,5,5-trimethylhexanoyl)oxyoct-4-enyl] 4-cyano-4,5,5-trimethylhexanoate
CID 176723362
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4,4-dimethylpentanoate
CID 58409057
2-methoxyethyl 4-cyano-4-methyl-7-oxo-7-(propan-2-ylamino)heptanoate
CID 154824824
2-hydroxyethyl acetate;2-methoxyethyl acetate
CID 159506787
2-(2,2-dimethylpropanoyloxy)ethyl 4,4-dimethylpentanoate
CID 177089265
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
butyl 4-cyano-4-methylpentanoate
CID 123643608
2-[2-(2-methoxyethoxy)ethoxy]ethyl 6-amino-4,4-dimethylhexanoate
CID 104562890
2-(2,2-dimethylpropanoyloxy)ethyl 4-oxopentanoate
CID 122591225
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate (CID 176775681) is 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate is COCCOC(=O)CCC(C)(C#N)C(C)(CS)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate?
The InChIKey is QGCMQHHWSATDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6S/c1-14(10-16,5-4-12(18)21-9-8-20-3)15(2,11-23)13(19)22-7-6-17/h17,23H,4-9,11H2,1-3H3.
What are the key properties of 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate?
1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate has a molecular weight of 347.43 g/mol, XLogP of 0.96, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 6-O-(2-methoxyethyl) 3-cyano-2,3-dimethyl-2-(sulfanylmethyl)hexanedioate is sourced from PubChem (CID 176775681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).