S-cyano propanethioate

C4H5NOS — CID 21490106

IUPACS-cyano propanethioate
SMILESCCC(=O)SC#N
InChIInChI=1S/C4H5NOS/c1-2-4(6)7-3-5/h2H2,1H3
InChIKeyYGTLUQCSGNRUBW-UHFFFAOYSA-N
MW115.16 g/mol
LogP1.14
Rot. Bonds1

About S-cyano propanethioate

S-cyano propanethioate (PubChem CID 21490106) has the molecular formula C4H5NOS and a molecular weight of 115.16 g/mol. Its IUPAC name is S-cyano propanethioate.

Molecular Properties

Compound NameS-cyano propanethioate
PubChem CID21490106
Molecular FormulaC4H5NOS
Molecular Weight115.16 g/mol
Exact Mass115.01
IUPAC NameS-cyano propanethioate
SMILESCCC(=O)SC#N
InChIInChI=1S/C4H5NOS/c1-2-4(6)7-3-5/h2H2,1H3
InChIKeyYGTLUQCSGNRUBW-UHFFFAOYSA-N
XLogP1.14
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of S-cyano propanethioate?
The IUPAC name of S-cyano propanethioate (CID 21490106) is S-cyano propanethioate.
What is the SMILES notation for S-cyano propanethioate?
The canonical SMILES for S-cyano propanethioate is CCC(=O)SC#N.
What is the InChIKey of S-cyano propanethioate?
The InChIKey is YGTLUQCSGNRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NOS/c1-2-4(6)7-3-5/h2H2,1H3.
What are the key properties of S-cyano propanethioate?
S-cyano propanethioate has a molecular weight of 115.16 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano propanethioate is sourced from PubChem (CID 21490106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).