O-ethenyl hentriacontanethioate

C33H64OS — CID 139759166

IUPACO-ethenyl hentriacontanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34-4-2/h4H,2-3,5-32H2,1H3
InChIKeyMAICPBLKPXAQKJ-UHFFFAOYSA-N
MW508.94 g/mol
LogP12.81
Rot. Bonds30

About O-ethenyl hentriacontanethioate

O-ethenyl hentriacontanethioate (PubChem CID 139759166) has the molecular formula C33H64OS and a molecular weight of 508.94 g/mol. Its IUPAC name is O-ethenyl hentriacontanethioate.

Molecular Properties

Compound NameO-ethenyl hentriacontanethioate
PubChem CID139759166
Molecular FormulaC33H64OS
Molecular Weight508.94 g/mol
Exact Mass508.47
IUPAC NameO-ethenyl hentriacontanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C33H64OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34-4-2/h4H,2-3,5-32H2,1H3
InChIKeyMAICPBLKPXAQKJ-UHFFFAOYSA-N
XLogP12.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 512.81
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 hexacosanethioate
CID 139759162
O-ethenyl heptadecanethioate
CID 139759138
ethenyl henpentacontanoate
CID 139683011
ethenyl octacosanoate
CID 54439588
ethenyl heptatriacontanoate
CID 139682782
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 hentriacontanethioate?
The IUPAC name of O-ethenyl hentriacontanethioate (CID 139759166) is O-ethenyl hentriacontanethioate.
What is the SMILES notation for O-ethenyl hentriacontanethioate?
The canonical SMILES for O-ethenyl hentriacontanethioate is C=COC(=S)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of O-ethenyl hentriacontanethioate?
The InChIKey is MAICPBLKPXAQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(35)34-4-2/h4H,2-3,5-32H2,1H3.
What are the key properties of O-ethenyl hentriacontanethioate?
O-ethenyl hentriacontanethioate has a molecular weight of 508.94 g/mol, XLogP of 12.81, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethenyl hentriacontanethioate is sourced from PubChem (CID 139759166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).