S-cyano 4-methylpentanethioate

C7H11NOS — CID 118026402

IUPACS-cyano 4-methylpentanethioate
SMILESCC(C)CCC(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-6(2)3-4-7(9)10-5-8/h6H,3-4H2,1-2H3
InChIKeyACIFRCIEQTUUPH-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.16
Rot. Bonds3

About S-cyano 4-methylpentanethioate

S-cyano 4-methylpentanethioate (PubChem CID 118026402) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is S-cyano 4-methylpentanethioate.

Molecular Properties

Compound NameS-cyano 4-methylpentanethioate
PubChem CID118026402
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameS-cyano 4-methylpentanethioate
SMILESCC(C)CCC(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-6(2)3-4-7(9)10-5-8/h6H,3-4H2,1-2H3
InChIKeyACIFRCIEQTUUPH-UHFFFAOYSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.16
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 4-methylpentanethioate?
The IUPAC name of S-cyano 4-methylpentanethioate (CID 118026402) is S-cyano 4-methylpentanethioate.
What is the SMILES notation for S-cyano 4-methylpentanethioate?
The canonical SMILES for S-cyano 4-methylpentanethioate is CC(C)CCC(=O)SC#N.
What is the InChIKey of S-cyano 4-methylpentanethioate?
The InChIKey is ACIFRCIEQTUUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-6(2)3-4-7(9)10-5-8/h6H,3-4H2,1-2H3.
What are the key properties of S-cyano 4-methylpentanethioate?
S-cyano 4-methylpentanethioate has a molecular weight of 157.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano 4-methylpentanethioate is sourced from PubChem (CID 118026402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).