S-octyl (E)-3-phenylprop-2-enethioate

C17H24OS — CID 24851385

IUPACS-octyl (E)-3-phenylprop-2-enethioate
SMILESCCCCCCCCSC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24OS/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+
InChIKeyLPMVVAZSWAQZDB-BUHFOSPRSA-N
MW276.44 g/mol
LogP5.32
Rot. Bonds9

About S-octyl (E)-3-phenylprop-2-enethioate

S-octyl (E)-3-phenylprop-2-enethioate (PubChem CID 24851385) has the molecular formula C17H24OS and a molecular weight of 276.44 g/mol. Its IUPAC name is S-octyl (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameS-octyl (E)-3-phenylprop-2-enethioate
PubChem CID24851385
Molecular FormulaC17H24OS
Molecular Weight276.44 g/mol
Exact Mass276.15
IUPAC NameS-octyl (E)-3-phenylprop-2-enethioate
SMILESCCCCCCCCSC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24OS/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+
InChIKeyLPMVVAZSWAQZDB-BUHFOSPRSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.44
LogP ≤ 55.32
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-octyl (E)-3-phenylprop-2-enethioate?
The IUPAC name of S-octyl (E)-3-phenylprop-2-enethioate (CID 24851385) is S-octyl (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for S-octyl (E)-3-phenylprop-2-enethioate?
The canonical SMILES for S-octyl (E)-3-phenylprop-2-enethioate is CCCCCCCCSC(=O)/C=C/c1ccccc1.
What is the InChIKey of S-octyl (E)-3-phenylprop-2-enethioate?
The InChIKey is LPMVVAZSWAQZDB-BUHFOSPRSA-N. The full InChI is InChI=1S/C17H24OS/c1-2-3-4-5-6-10-15-19-17(18)14-13-16-11-8-7-9-12-16/h7-9,11-14H,2-6,10,15H2,1H3/b14-13+.
What are the key properties of S-octyl (E)-3-phenylprop-2-enethioate?
S-octyl (E)-3-phenylprop-2-enethioate has a molecular weight of 276.44 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-octyl (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 24851385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).