S-cyano pentanethioate

C6H9NOS — CID 126541889

IUPACS-cyano pentanethioate
SMILESCCCCC(=O)SC#N
InChIInChI=1S/C6H9NOS/c1-2-3-4-6(8)9-5-7/h2-4H2,1H3
InChIKeyOPFVJKGEDDZVFS-UHFFFAOYSA-N
MW143.21 g/mol
LogP1.92
Rot. Bonds3

About S-cyano pentanethioate

S-cyano pentanethioate (PubChem CID 126541889) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is S-cyano pentanethioate.

Molecular Properties

Compound NameS-cyano pentanethioate
PubChem CID126541889
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC NameS-cyano pentanethioate
SMILESCCCCC(=O)SC#N
InChIInChI=1S/C6H9NOS/c1-2-3-4-6(8)9-5-7/h2-4H2,1H3
InChIKeyOPFVJKGEDDZVFS-UHFFFAOYSA-N
XLogP1.92
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.92
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 pentanethioate?
The IUPAC name of S-cyano pentanethioate (CID 126541889) is S-cyano pentanethioate.
What is the SMILES notation for S-cyano pentanethioate?
The canonical SMILES for S-cyano pentanethioate is CCCCC(=O)SC#N.
What is the InChIKey of S-cyano pentanethioate?
The InChIKey is OPFVJKGEDDZVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NOS/c1-2-3-4-6(8)9-5-7/h2-4H2,1H3.
What are the key properties of S-cyano pentanethioate?
S-cyano pentanethioate has a molecular weight of 143.21 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano pentanethioate is sourced from PubChem (CID 126541889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).