S-prop-2-enyl pentanethioate

C8H14OS — CID 88736027

IUPACS-prop-2-enyl pentanethioate
SMILESC=CCSC(=O)CCCC
InChIInChI=1S/C8H14OS/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InChIKeyZNSLIFZPDLPCOU-UHFFFAOYSA-N
MW158.27 g/mol
LogP2.62
Rot. Bonds5

About S-prop-2-enyl pentanethioate

S-prop-2-enyl pentanethioate (PubChem CID 88736027) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is S-prop-2-enyl pentanethioate.

Molecular Properties

Compound NameS-prop-2-enyl pentanethioate
PubChem CID88736027
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC NameS-prop-2-enyl pentanethioate
SMILESC=CCSC(=O)CCCC
InChIInChI=1S/C8H14OS/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3
InChIKeyZNSLIFZPDLPCOU-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl pentanethioate?
The IUPAC name of S-prop-2-enyl pentanethioate (CID 88736027) is S-prop-2-enyl pentanethioate.
What is the SMILES notation for S-prop-2-enyl pentanethioate?
The canonical SMILES for S-prop-2-enyl pentanethioate is C=CCSC(=O)CCCC.
What is the InChIKey of S-prop-2-enyl pentanethioate?
The InChIKey is ZNSLIFZPDLPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-3-5-6-8(9)10-7-4-2/h4H,2-3,5-7H2,1H3.
What are the key properties of S-prop-2-enyl pentanethioate?
S-prop-2-enyl pentanethioate has a molecular weight of 158.27 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl pentanethioate is sourced from PubChem (CID 88736027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).