O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate

C13H17NOS — CID 88631988

IUPACO-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate
SMILESC=C(C)CC(CC(=C)C)=C(C#N)C(=S)OC
InChIInChI=1S/C13H17NOS/c1-9(2)6-11(7-10(3)4)12(8-14)13(16)15-5/h1,3,6-7H2,2,4-5H3
InChIKeyUDRXGHIHCBQOMO-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.71
Rot. Bonds5

About O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate

O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate (PubChem CID 88631988) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate.

Molecular Properties

Compound NameO-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate
PubChem CID88631988
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC NameO-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate
SMILESC=C(C)CC(CC(=C)C)=C(C#N)C(=S)OC
InChIInChI=1S/C13H17NOS/c1-9(2)6-11(7-10(3)4)12(8-14)13(16)15-5/h1,3,6-7H2,2,4-5H3
InChIKeyUDRXGHIHCBQOMO-UHFFFAOYSA-N
XLogP3.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate?
The IUPAC name of O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate (CID 88631988) is O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate.
What is the SMILES notation for O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate?
The canonical SMILES for O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate is C=C(C)CC(CC(=C)C)=C(C#N)C(=S)OC.
What is the InChIKey of O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate?
The InChIKey is UDRXGHIHCBQOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)6-11(7-10(3)4)12(8-14)13(16)15-5/h1,3,6-7H2,2,4-5H3.
What are the key properties of O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate?
O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate has a molecular weight of 235.35 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-cyano-5-methyl-3-(2-methylprop-2-enyl)hexa-2,5-dienethioate is sourced from PubChem (CID 88631988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).