O-tridecyl ethanethioate

C15H30OS — CID 140979354

IUPACO-tridecyl ethanethioate
SMILESCCCCCCCCCCCCCOC(C)=S
InChIInChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15(2)17/h3-14H2,1-2H3
InChIKeyFERLQBMKRQAYET-UHFFFAOYSA-N
MW258.47 g/mol
LogP5.66
Rot. Bonds12

About O-tridecyl ethanethioate

O-tridecyl ethanethioate (PubChem CID 140979354) has the molecular formula C15H30OS and a molecular weight of 258.47 g/mol. Its IUPAC name is O-tridecyl ethanethioate.

Molecular Properties

Compound NameO-tridecyl ethanethioate
PubChem CID140979354
Molecular FormulaC15H30OS
Molecular Weight258.47 g/mol
Exact Mass258.20
IUPAC NameO-tridecyl ethanethioate
SMILESCCCCCCCCCCCCCOC(C)=S
InChIInChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15(2)17/h3-14H2,1-2H3
InChIKeyFERLQBMKRQAYET-UHFFFAOYSA-N
XLogP5.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-(3-ethanethioyloxypropyl) ethanethioate
CID 15121040
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
CID 87972145
CID 87972145
sodium;bis(O-dodecyl carbamothioate);hydride
CID 175497862
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
O-(4-bromobutyl) ethanethioate
CID 141465148
O-undecyl N-methylcarbamothioate
CID 3037483
O-heptyl N-methylcarbamothioate
CID 122425095
sodium;dodecoxymethanedithioic acid;hydride
CID 173370356
sodium pentoxymethanedithioate
CID 23679263

Frequently Asked Questions

What is the IUPAC name of O-tridecyl ethanethioate?
The IUPAC name of O-tridecyl ethanethioate (CID 140979354) is O-tridecyl ethanethioate.
What is the SMILES notation for O-tridecyl ethanethioate?
The canonical SMILES for O-tridecyl ethanethioate is CCCCCCCCCCCCCOC(C)=S.
What is the InChIKey of O-tridecyl ethanethioate?
The InChIKey is FERLQBMKRQAYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-15(2)17/h3-14H2,1-2H3.
What are the key properties of O-tridecyl ethanethioate?
O-tridecyl ethanethioate has a molecular weight of 258.47 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-tridecyl ethanethioate is sourced from PubChem (CID 140979354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).