O-ethenyl hexacosanethioate

C28H54OS — CID 139759162

IUPACO-ethenyl hexacosanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30)29-4-2/h4H,2-3,5-27H2,1H3
InChIKeyUMVCFRORVWGOGW-UHFFFAOYSA-N
MW438.81 g/mol
LogP10.86
Rot. Bonds25

About O-ethenyl hexacosanethioate

O-ethenyl hexacosanethioate (PubChem CID 139759162) has the molecular formula C28H54OS and a molecular weight of 438.81 g/mol. Its IUPAC name is O-ethenyl hexacosanethioate.

Molecular Properties

Compound NameO-ethenyl hexacosanethioate
PubChem CID139759162
Molecular FormulaC28H54OS
Molecular Weight438.81 g/mol
Exact Mass438.39
IUPAC NameO-ethenyl hexacosanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C28H54OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30)29-4-2/h4H,2-3,5-27H2,1H3
InChIKeyUMVCFRORVWGOGW-UHFFFAOYSA-N
XLogP10.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.81
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-ethenyl hentriacontanethioate
CID 139759166
O-ethenyl heptadecanethioate
CID 139759138
ethenyl henpentacontanoate
CID 139683011
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl tetracontanoate
CID 139682936
ethenyl butanoate;ethenyl octadecanoate
CID 161122383
ethenyl 2-oxohexadecanoate
CID 57088883
O-ethyl nonanethioate
CID 54419775
1-ethenoxyoctadecylidene(oxido)oxidanium
CID 171482114
acetic acid;ethenyl octadecanoate
CID 87067593
O-dodecyl heptanethioate
CID 140990759

Frequently Asked Questions

What is the IUPAC name of O-ethenyl hexacosanethioate?
The IUPAC name of O-ethenyl hexacosanethioate (CID 139759162) is O-ethenyl hexacosanethioate.
What is the SMILES notation for O-ethenyl hexacosanethioate?
The canonical SMILES for O-ethenyl hexacosanethioate is C=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of O-ethenyl hexacosanethioate?
The InChIKey is UMVCFRORVWGOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(30)29-4-2/h4H,2-3,5-27H2,1H3.
What are the key properties of O-ethenyl hexacosanethioate?
O-ethenyl hexacosanethioate has a molecular weight of 438.81 g/mol, XLogP of 10.86, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethenyl hexacosanethioate is sourced from PubChem (CID 139759162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).