O-tridecan-3-yl propanethioate

C16H32OS — CID 154089315

IUPACO-tridecan-3-yl propanethioate
SMILESCCCCCCCCCCC(CC)OC(=S)CC
InChIInChI=1S/C16H32OS/c1-4-7-8-9-10-11-12-13-14-15(5-2)17-16(18)6-3/h15H,4-14H2,1-3H3
InChIKeyLBHONBYCSLAIBO-UHFFFAOYSA-N
MW272.50 g/mol
LogP6.05
Rot. Bonds12

About O-tridecan-3-yl propanethioate

O-tridecan-3-yl propanethioate (PubChem CID 154089315) has the molecular formula C16H32OS and a molecular weight of 272.50 g/mol. Its IUPAC name is O-tridecan-3-yl propanethioate.

Molecular Properties

Compound NameO-tridecan-3-yl propanethioate
PubChem CID154089315
Molecular FormulaC16H32OS
Molecular Weight272.50 g/mol
Exact Mass272.22
IUPAC NameO-tridecan-3-yl propanethioate
SMILESCCCCCCCCCCC(CC)OC(=S)CC
InChIInChI=1S/C16H32OS/c1-4-7-8-9-10-11-12-13-14-15(5-2)17-16(18)6-3/h15H,4-14H2,1-3H3
InChIKeyLBHONBYCSLAIBO-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.50
LogP ≤ 56.05
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

sodium octan-3-yloxymethanedithioate
CID 141427428
[(3S)-nonan-3-yl] acetate
CID 76967958
henicosan-3-yl hydrogen carbonate
CID 87300438
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
undecan-3-yl nonanoate
CID 140749833
nonan-3-yl 2-methylpropanoate
CID 141408471
tetradecan-3-yl butanoate
CID 551228

Frequently Asked Questions

What is the IUPAC name of O-tridecan-3-yl propanethioate?
The IUPAC name of O-tridecan-3-yl propanethioate (CID 154089315) is O-tridecan-3-yl propanethioate.
What is the SMILES notation for O-tridecan-3-yl propanethioate?
The canonical SMILES for O-tridecan-3-yl propanethioate is CCCCCCCCCCC(CC)OC(=S)CC.
What is the InChIKey of O-tridecan-3-yl propanethioate?
The InChIKey is LBHONBYCSLAIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32OS/c1-4-7-8-9-10-11-12-13-14-15(5-2)17-16(18)6-3/h15H,4-14H2,1-3H3.
What are the key properties of O-tridecan-3-yl propanethioate?
O-tridecan-3-yl propanethioate has a molecular weight of 272.50 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-tridecan-3-yl propanethioate is sourced from PubChem (CID 154089315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).