S-butyl prop-2-enethioate

C7H12OS — CID 15387859

IUPACS-butyl prop-2-enethioate
SMILESC=CC(=O)SCCCC
InChIInChI=1S/C7H12OS/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQIKNKCITZPITLX-UHFFFAOYSA-N
MW144.24 g/mol
LogP2.23
Rot. Bonds4

About S-butyl prop-2-enethioate

S-butyl prop-2-enethioate (PubChem CID 15387859) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is S-butyl prop-2-enethioate.

Molecular Properties

Compound NameS-butyl prop-2-enethioate
PubChem CID15387859
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC NameS-butyl prop-2-enethioate
SMILESC=CC(=O)SCCCC
InChIInChI=1S/C7H12OS/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3
InChIKeyQIKNKCITZPITLX-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-butyl prop-2-enethioate?
The IUPAC name of S-butyl prop-2-enethioate (CID 15387859) is S-butyl prop-2-enethioate.
What is the SMILES notation for S-butyl prop-2-enethioate?
The canonical SMILES for S-butyl prop-2-enethioate is C=CC(=O)SCCCC.
What is the InChIKey of S-butyl prop-2-enethioate?
The InChIKey is QIKNKCITZPITLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-3-5-6-9-7(8)4-2/h4H,2-3,5-6H2,1H3.
What are the key properties of S-butyl prop-2-enethioate?
S-butyl prop-2-enethioate 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-butyl prop-2-enethioate is sourced from PubChem (CID 15387859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).