O-(4-cyanobutyl) ethanethioate

C7H11NOS — CID 54122608

IUPACO-(4-cyanobutyl) ethanethioate
SMILESCC(=S)OCCCCC#N
InChIInChI=1S/C7H11NOS/c1-7(10)9-6-4-2-3-5-8/h2-4,6H2,1H3
InChIKeyNOUGLMXGOSPMLR-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.04
Rot. Bonds4

About O-(4-cyanobutyl) ethanethioate

O-(4-cyanobutyl) ethanethioate (PubChem CID 54122608) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is O-(4-cyanobutyl) ethanethioate.

Molecular Properties

Compound NameO-(4-cyanobutyl) ethanethioate
PubChem CID54122608
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameO-(4-cyanobutyl) ethanethioate
SMILESCC(=S)OCCCCC#N
InChIInChI=1S/C7H11NOS/c1-7(10)9-6-4-2-3-5-8/h2-4,6H2,1H3
InChIKeyNOUGLMXGOSPMLR-UHFFFAOYSA-N
XLogP2.04
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-cyanobutyl) ethanethioate?
The IUPAC name of O-(4-cyanobutyl) ethanethioate (CID 54122608) is O-(4-cyanobutyl) ethanethioate.
What is the SMILES notation for O-(4-cyanobutyl) ethanethioate?
The canonical SMILES for O-(4-cyanobutyl) ethanethioate is CC(=S)OCCCCC#N.
What is the InChIKey of O-(4-cyanobutyl) ethanethioate?
The InChIKey is NOUGLMXGOSPMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-7(10)9-6-4-2-3-5-8/h2-4,6H2,1H3.
What are the key properties of O-(4-cyanobutyl) ethanethioate?
O-(4-cyanobutyl) ethanethioate has a molecular weight of 157.24 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-cyanobutyl) ethanethioate is sourced from PubChem (CID 54122608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).