O-butyl pent-4-enethioate

C9H16OS — CID 54511925

IUPACO-butyl pent-4-enethioate
SMILESC=CCCC(=S)OCCCC
InChIInChI=1S/C9H16OS/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyYJSYAHWHFVAQHP-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.10
Rot. Bonds6

About O-butyl pent-4-enethioate

O-butyl pent-4-enethioate (PubChem CID 54511925) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is O-butyl pent-4-enethioate.

Molecular Properties

Compound NameO-butyl pent-4-enethioate
PubChem CID54511925
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC NameO-butyl pent-4-enethioate
SMILESC=CCCC(=S)OCCCC
InChIInChI=1S/C9H16OS/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3
InChIKeyYJSYAHWHFVAQHP-UHFFFAOYSA-N
XLogP3.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.10
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-butyl pent-4-enethioate?
The IUPAC name of O-butyl pent-4-enethioate (CID 54511925) is O-butyl pent-4-enethioate.
What is the SMILES notation for O-butyl pent-4-enethioate?
The canonical SMILES for O-butyl pent-4-enethioate is C=CCCC(=S)OCCCC.
What is the InChIKey of O-butyl pent-4-enethioate?
The InChIKey is YJSYAHWHFVAQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-3-5-7-9(11)10-8-6-4-2/h3H,1,4-8H2,2H3.
What are the key properties of O-butyl pent-4-enethioate?
O-butyl pent-4-enethioate has a molecular weight of 172.29 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-butyl pent-4-enethioate is sourced from PubChem (CID 54511925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).