2-decylsulfanyl-3-dodecoxypropan-1-ol

C25H52O2S — CID 57189516

IUPAC2-decylsulfanyl-3-dodecoxypropan-1-ol
SMILESCCCCCCCCCCCCOCC(CO)SCCCCCCCCCC
InChIInChI=1S/C25H52O2S/c1-3-5-7-9-11-13-14-15-17-19-21-27-24-25(23-26)28-22-20-18-16-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyARYYAHRFIYUTMI-UHFFFAOYSA-N
MW416.76 g/mol
LogP8.16
Rot. Bonds24

About 2-decylsulfanyl-3-dodecoxypropan-1-ol

2-decylsulfanyl-3-dodecoxypropan-1-ol (PubChem CID 57189516) has the molecular formula C25H52O2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 2-decylsulfanyl-3-dodecoxypropan-1-ol.

Molecular Properties

Compound Name2-decylsulfanyl-3-dodecoxypropan-1-ol
PubChem CID57189516
Molecular FormulaC25H52O2S
Molecular Weight416.76 g/mol
Exact Mass416.37
IUPAC Name2-decylsulfanyl-3-dodecoxypropan-1-ol
SMILESCCCCCCCCCCCCOCC(CO)SCCCCCCCCCC
InChIInChI=1S/C25H52O2S/c1-3-5-7-9-11-13-14-15-17-19-21-27-24-25(23-26)28-22-20-18-16-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyARYYAHRFIYUTMI-UHFFFAOYSA-N
XLogP8.16
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.76
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[(2S)-1-hydroxy-3-octoxypropan-2-yl] butanethioate
CID 10039891
2-(decoxymethyl)propane-1,3-diol
CID 138675067
2-methyl-3-undecoxypropan-1-ol
CID 138675065
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2R)-2-(hexadecoxymethyl)butan-1-ol
CID 134215286
2-chloro-3-octadecoxypropan-1-ol
CID 71347579
(2R)-3-hexadecoxy-2-methoxypropan-1-ol
CID 10065250
(2S)-3-pentoxypropane-1,2-diol
CID 56628191

Frequently Asked Questions

What is the IUPAC name of 2-decylsulfanyl-3-dodecoxypropan-1-ol?
The IUPAC name of 2-decylsulfanyl-3-dodecoxypropan-1-ol (CID 57189516) is 2-decylsulfanyl-3-dodecoxypropan-1-ol.
What is the SMILES notation for 2-decylsulfanyl-3-dodecoxypropan-1-ol?
The canonical SMILES for 2-decylsulfanyl-3-dodecoxypropan-1-ol is CCCCCCCCCCCCOCC(CO)SCCCCCCCCCC.
What is the InChIKey of 2-decylsulfanyl-3-dodecoxypropan-1-ol?
The InChIKey is ARYYAHRFIYUTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2S/c1-3-5-7-9-11-13-14-15-17-19-21-27-24-25(23-26)28-22-20-18-16-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 2-decylsulfanyl-3-dodecoxypropan-1-ol?
2-decylsulfanyl-3-dodecoxypropan-1-ol has a molecular weight of 416.76 g/mol, XLogP of 8.16, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylsulfanyl-3-dodecoxypropan-1-ol is sourced from PubChem (CID 57189516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).