O-dodecyl 2-hydroxypropanethioate

C15H30O2S — CID 88776030

IUPACO-dodecyl 2-hydroxypropanethioate
SMILESCCCCCCCCCCCCOC(=S)C(C)O
InChIInChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(18)14(2)16/h14,16H,3-13H2,1-2H3
InChIKeyFKTOAMZRGXURBN-UHFFFAOYSA-N
MW274.47 g/mol
LogP4.63
Rot. Bonds12

About O-dodecyl 2-hydroxypropanethioate

O-dodecyl 2-hydroxypropanethioate (PubChem CID 88776030) has the molecular formula C15H30O2S and a molecular weight of 274.47 g/mol. Its IUPAC name is O-dodecyl 2-hydroxypropanethioate.

Molecular Properties

Compound NameO-dodecyl 2-hydroxypropanethioate
PubChem CID88776030
Molecular FormulaC15H30O2S
Molecular Weight274.47 g/mol
Exact Mass274.20
IUPAC NameO-dodecyl 2-hydroxypropanethioate
SMILESCCCCCCCCCCCCOC(=S)C(C)O
InChIInChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(18)14(2)16/h14,16H,3-13H2,1-2H3
InChIKeyFKTOAMZRGXURBN-UHFFFAOYSA-N
XLogP4.63
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

octadecyl 2-hydroxypropanoate;zinc
CID 174699116
3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
CID 88605693
lithium;hexadecyl 2-hydroxypropanoate;hydride
CID 174573457
O-tridecyl ethanethioate
CID 140979354
3-octadecoxycarbothioylpentanedioic acid
CID 156772068
sodium pentoxymethanedithioate
CID 23679263
dodecoxymethanedithioic acid;undecoxymethanedithioic acid
CID 87409358
nickel(2+);bis(pentoxymethanedithioate)
CID 14619578
sodium;bis(O-hexyl carbamothioate);hydride
CID 173450210
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
O-dodecyl heptanethioate
CID 140990759

Frequently Asked Questions

What is the IUPAC name of O-dodecyl 2-hydroxypropanethioate?
The IUPAC name of O-dodecyl 2-hydroxypropanethioate (CID 88776030) is O-dodecyl 2-hydroxypropanethioate.
What is the SMILES notation for O-dodecyl 2-hydroxypropanethioate?
The canonical SMILES for O-dodecyl 2-hydroxypropanethioate is CCCCCCCCCCCCOC(=S)C(C)O.
What is the InChIKey of O-dodecyl 2-hydroxypropanethioate?
The InChIKey is FKTOAMZRGXURBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2S/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(18)14(2)16/h14,16H,3-13H2,1-2H3.
What are the key properties of O-dodecyl 2-hydroxypropanethioate?
O-dodecyl 2-hydroxypropanethioate has a molecular weight of 274.47 g/mol, XLogP of 4.63, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-dodecyl 2-hydroxypropanethioate is sourced from PubChem (CID 88776030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).