O-methyl 3-butyl-2-cyanohept-2-enethioate

C13H21NOS — CID 88631738

IUPACO-methyl 3-butyl-2-cyanohept-2-enethioate
SMILESCCCCC(CCCC)=C(C#N)C(=S)OC
InChIInChI=1S/C13H21NOS/c1-4-6-8-11(9-7-5-2)12(10-14)13(16)15-3/h4-9H2,1-3H3
InChIKeyWALRCMDKNKILLG-UHFFFAOYSA-N
MW239.38 g/mol
LogP4.16
Rot. Bonds7

About O-methyl 3-butyl-2-cyanohept-2-enethioate

O-methyl 3-butyl-2-cyanohept-2-enethioate (PubChem CID 88631738) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is O-methyl 3-butyl-2-cyanohept-2-enethioate.

Molecular Properties

Compound NameO-methyl 3-butyl-2-cyanohept-2-enethioate
PubChem CID88631738
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameO-methyl 3-butyl-2-cyanohept-2-enethioate
SMILESCCCCC(CCCC)=C(C#N)C(=S)OC
InChIInChI=1S/C13H21NOS/c1-4-6-8-11(9-7-5-2)12(10-14)13(16)15-3/h4-9H2,1-3H3
InChIKeyWALRCMDKNKILLG-UHFFFAOYSA-N
XLogP4.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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 3-butyl-2-cyanohept-2-enethioate?
The IUPAC name of O-methyl 3-butyl-2-cyanohept-2-enethioate (CID 88631738) is O-methyl 3-butyl-2-cyanohept-2-enethioate.
What is the SMILES notation for O-methyl 3-butyl-2-cyanohept-2-enethioate?
The canonical SMILES for O-methyl 3-butyl-2-cyanohept-2-enethioate is CCCCC(CCCC)=C(C#N)C(=S)OC.
What is the InChIKey of O-methyl 3-butyl-2-cyanohept-2-enethioate?
The InChIKey is WALRCMDKNKILLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-6-8-11(9-7-5-2)12(10-14)13(16)15-3/h4-9H2,1-3H3.
What are the key properties of O-methyl 3-butyl-2-cyanohept-2-enethioate?
O-methyl 3-butyl-2-cyanohept-2-enethioate has a molecular weight of 239.38 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 3-butyl-2-cyanohept-2-enethioate is sourced from PubChem (CID 88631738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).