O-ethenyl heptadecanethioate

C19H36OS — CID 139759138

IUPACO-ethenyl heptadecanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-4-2/h4H,2-3,5-18H2,1H3
InChIKeyAFZWZIXAFYFTIX-UHFFFAOYSA-N
MW312.56 g/mol
LogP7.35
Rot. Bonds16

About O-ethenyl heptadecanethioate

O-ethenyl heptadecanethioate (PubChem CID 139759138) has the molecular formula C19H36OS and a molecular weight of 312.56 g/mol. Its IUPAC name is O-ethenyl heptadecanethioate.

Molecular Properties

Compound NameO-ethenyl heptadecanethioate
PubChem CID139759138
Molecular FormulaC19H36OS
Molecular Weight312.56 g/mol
Exact Mass312.25
IUPAC NameO-ethenyl heptadecanethioate
SMILESC=COC(=S)CCCCCCCCCCCCCCCC
InChIInChI=1S/C19H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-4-2/h4H,2-3,5-18H2,1H3
InChIKeyAFZWZIXAFYFTIX-UHFFFAOYSA-N
XLogP7.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.56
LogP ≤ 57.35
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 hexacosanethioate
CID 139759162
ethenyl heptatriacontanoate
CID 139682782
ethenyl octacosanoate
CID 54439588
ethenyl henpentacontanoate
CID 139683011
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 heptadecanethioate?
The IUPAC name of O-ethenyl heptadecanethioate (CID 139759138) is O-ethenyl heptadecanethioate.
What is the SMILES notation for O-ethenyl heptadecanethioate?
The canonical SMILES for O-ethenyl heptadecanethioate is C=COC(=S)CCCCCCCCCCCCCCCC.
What is the InChIKey of O-ethenyl heptadecanethioate?
The InChIKey is AFZWZIXAFYFTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20-4-2/h4H,2-3,5-18H2,1H3.
What are the key properties of O-ethenyl heptadecanethioate?
O-ethenyl heptadecanethioate has a molecular weight of 312.56 g/mol, XLogP of 7.35, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethenyl heptadecanethioate is sourced from PubChem (CID 139759138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).