S-cyano butanethioate

C5H7NOS — CID 126542025

IUPACS-cyano butanethioate
SMILESCCCC(=O)SC#N
InChIInChI=1S/C5H7NOS/c1-2-3-5(7)8-4-6/h2-3H2,1H3
InChIKeyLBWCYQXYYAMLQO-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.53
Rot. Bonds2

About S-cyano butanethioate

S-cyano butanethioate (PubChem CID 126542025) has the molecular formula C5H7NOS and a molecular weight of 129.18 g/mol. Its IUPAC name is S-cyano butanethioate.

Molecular Properties

Compound NameS-cyano butanethioate
PubChem CID126542025
Molecular FormulaC5H7NOS
Molecular Weight129.18 g/mol
Exact Mass129.02
IUPAC NameS-cyano butanethioate
SMILESCCCC(=O)SC#N
InChIInChI=1S/C5H7NOS/c1-2-3-5(7)8-4-6/h2-3H2,1H3
InChIKeyLBWCYQXYYAMLQO-UHFFFAOYSA-N
XLogP1.53
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-cyano propanethioate
CID 21490106
S-cyano pentanethioate
CID 126541889
S-cyano (2S)-2-methylbutanethioate
CID 126542070

Frequently Asked Questions

What is the IUPAC name of S-cyano butanethioate?
The IUPAC name of S-cyano butanethioate (CID 126542025) is S-cyano butanethioate.
What is the SMILES notation for S-cyano butanethioate?
The canonical SMILES for S-cyano butanethioate is CCCC(=O)SC#N.
What is the InChIKey of S-cyano butanethioate?
The InChIKey is LBWCYQXYYAMLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NOS/c1-2-3-5(7)8-4-6/h2-3H2,1H3.
What are the key properties of S-cyano butanethioate?
S-cyano butanethioate has a molecular weight of 129.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano butanethioate is sourced from PubChem (CID 126542025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).