O-(2,3-dihydroxypropyl) 2-methyldodecanethioate

C16H32O3S — CID 88784146

IUPACO-(2,3-dihydroxypropyl) 2-methyldodecanethioate
SMILESCCCCCCCCCCC(C)C(=S)OCC(O)CO
InChIInChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-11-14(2)16(20)19-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3
InChIKeyZQNHBZKFWHQVLO-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.85
Rot. Bonds13

About O-(2,3-dihydroxypropyl) 2-methyldodecanethioate

O-(2,3-dihydroxypropyl) 2-methyldodecanethioate (PubChem CID 88784146) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is O-(2,3-dihydroxypropyl) 2-methyldodecanethioate.

Molecular Properties

Compound NameO-(2,3-dihydroxypropyl) 2-methyldodecanethioate
PubChem CID88784146
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC NameO-(2,3-dihydroxypropyl) 2-methyldodecanethioate
SMILESCCCCCCCCCCC(C)C(=S)OCC(O)CO
InChIInChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-11-14(2)16(20)19-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3
InChIKeyZQNHBZKFWHQVLO-UHFFFAOYSA-N
XLogP3.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
O-ethyl 2-methyldecanethioate
CID 154148203
3-(2,3-dihydroxypropoxy)propane-1,2-diol;hexadecane;icosan-9-ol
CID 174724990
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-propan-2-yltetradecanoate
CID 50906597
(2S)-3-[(2R)-2-hydroxynonadecoxy]propane-1,2-diol
CID 137323866
(2S)-3-[(2R)-2-hydroxytetradecoxy]propane-1,2-diol
CID 137323862
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
3-hexadecan-6-yloxypropane-1,2-diol
CID 89303586
3-icosan-7-yloxypropane-1,2-diol
CID 22013131
3-[1-(2,3-dihydroxypropoxy)dodecoxy]propane-1,2-diol
CID 23193769

Frequently Asked Questions

What is the IUPAC name of O-(2,3-dihydroxypropyl) 2-methyldodecanethioate?
The IUPAC name of O-(2,3-dihydroxypropyl) 2-methyldodecanethioate (CID 88784146) is O-(2,3-dihydroxypropyl) 2-methyldodecanethioate.
What is the SMILES notation for O-(2,3-dihydroxypropyl) 2-methyldodecanethioate?
The canonical SMILES for O-(2,3-dihydroxypropyl) 2-methyldodecanethioate is CCCCCCCCCCC(C)C(=S)OCC(O)CO.
What is the InChIKey of O-(2,3-dihydroxypropyl) 2-methyldodecanethioate?
The InChIKey is ZQNHBZKFWHQVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-11-14(2)16(20)19-13-15(18)12-17/h14-15,17-18H,3-13H2,1-2H3.
What are the key properties of O-(2,3-dihydroxypropyl) 2-methyldodecanethioate?
O-(2,3-dihydroxypropyl) 2-methyldodecanethioate has a molecular weight of 304.50 g/mol, XLogP of 3.85, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2,3-dihydroxypropyl) 2-methyldodecanethioate is sourced from PubChem (CID 88784146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).