2-decoxy-3-dodecylsulfanylpropan-1-ol

C25H52O2S — CID 11825883

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

About 2-decoxy-3-dodecylsulfanylpropan-1-ol

2-decoxy-3-dodecylsulfanylpropan-1-ol (PubChem CID 11825883) has the molecular formula C25H52O2S and a molecular weight of 416.76 g/mol. Its IUPAC name is 2-decoxy-3-dodecylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-decoxy-3-dodecylsulfanylpropan-1-ol
PubChem CID11825883
Molecular FormulaC25H52O2S
Molecular Weight416.76 g/mol
Exact Mass416.37
IUPAC Name2-decoxy-3-dodecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCSCC(CO)OCCCCCCCCCC
InChIInChI=1S/C25H52O2S/c1-3-5-7-9-11-13-14-16-18-20-22-28-24-25(23-26)27-21-19-17-15-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyRLAROAJHRJLSSF-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

2-(2-Dodecylsulfanylethoxy)ethanol
CID 61574
(2R,3S,4S)-1-[(2S,3S)-2,4-dihydroxy-3-tridecoxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 54586701
(2R,3S,4S)-1-[(2S,3S)-3-heptoxy-2,4-dihydroxybutyl]-2-(hydroxymethyl)thiolan-1-ium-3,4-diol chloride
CID 127052423
S-(23-Hydroxy-12,15,18,21-tetraoxatricosan-1-yl) ethanethioate
CID 16218281
(2R,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71456300
(2S,3R,4S,5S,6S)-2-[(2R)-3-hexadecoxy-2-methoxypropyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71459978
3-Octadecylsulfanylpropane-1,2-diol
CID 245962
S-(29-Hydroxy-12,15,18,21,24,27-hexaoxanonacosan-1-yl) ethanethioate
CID 16218300
3-(Hexadecylsulfanyl)-2-methoxypropan-1-OL
CID 14522776
3-(Tetradecylthio)-1,2-propanediol
CID 20495042
3-(Tridecylthio)-1,2-propanediol
CID 20495043
Mercaptoundecyltetraethyleneglycol
CID 44544120

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-3-dodecylsulfanylpropan-1-ol?
The IUPAC name of 2-decoxy-3-dodecylsulfanylpropan-1-ol (CID 11825883) is 2-decoxy-3-dodecylsulfanylpropan-1-ol.
What is the SMILES notation for 2-decoxy-3-dodecylsulfanylpropan-1-ol?
The canonical SMILES for 2-decoxy-3-dodecylsulfanylpropan-1-ol is CCCCCCCCCCCCSCC(CO)OCCCCCCCCCC.
What is the InChIKey of 2-decoxy-3-dodecylsulfanylpropan-1-ol?
The InChIKey is RLAROAJHRJLSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O2S/c1-3-5-7-9-11-13-14-16-18-20-22-28-24-25(23-26)27-21-19-17-15-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 2-decoxy-3-dodecylsulfanylpropan-1-ol?
2-decoxy-3-dodecylsulfanylpropan-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-decoxy-3-dodecylsulfanylpropan-1-ol is sourced from PubChem (CID 11825883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).