S-pent-4-enyl ethanethioate

C7H12OS — CID 91295644

IUPACS-pent-4-enyl ethanethioate
SMILESC=CCCCSC(C)=O
InChIInChI=1S/C7H12OS/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
InChIKeyLSMFGULWDBUPBS-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.23
Rot. Bonds4

About S-pent-4-enyl ethanethioate

S-pent-4-enyl ethanethioate (PubChem CID 91295644) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is S-pent-4-enyl ethanethioate.

Molecular Properties

Compound NameS-pent-4-enyl ethanethioate
PubChem CID91295644
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC NameS-pent-4-enyl ethanethioate
SMILESC=CCCCSC(C)=O
InChIInChI=1S/C7H12OS/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3
InChIKeyLSMFGULWDBUPBS-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pent-4-enyl ethanethioate?
The IUPAC name of S-pent-4-enyl ethanethioate (CID 91295644) is S-pent-4-enyl ethanethioate.
What is the SMILES notation for S-pent-4-enyl ethanethioate?
The canonical SMILES for S-pent-4-enyl ethanethioate is C=CCCCSC(C)=O.
What is the InChIKey of S-pent-4-enyl ethanethioate?
The InChIKey is LSMFGULWDBUPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-3-4-5-6-9-7(2)8/h3H,1,4-6H2,2H3.
What are the key properties of S-pent-4-enyl ethanethioate?
S-pent-4-enyl ethanethioate has a molecular weight of 144.24 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-pent-4-enyl ethanethioate is sourced from PubChem (CID 91295644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).