2-decoxy-3-tetradecylsulfanylpropan-1-ol

C27H56O2S — CID 15839507

IUPAC2-decoxy-3-tetradecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCSCC(CO)OCCCCCCCCCC
InChIInChI=1S/C27H56O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-30-26-27(25-28)29-23-21-19-17-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyQNUORMZXABDLHV-UHFFFAOYSA-N
MW444.81 g/mol
LogP8.94
Rot. Bonds26

About 2-decoxy-3-tetradecylsulfanylpropan-1-ol

2-decoxy-3-tetradecylsulfanylpropan-1-ol (PubChem CID 15839507) has the molecular formula C27H56O2S and a molecular weight of 444.81 g/mol. Its IUPAC name is 2-decoxy-3-tetradecylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-decoxy-3-tetradecylsulfanylpropan-1-ol
PubChem CID15839507
Molecular FormulaC27H56O2S
Molecular Weight444.81 g/mol
Exact Mass444.40
IUPAC Name2-decoxy-3-tetradecylsulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCSCC(CO)OCCCCCCCCCC
InChIInChI=1S/C27H56O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-30-26-27(25-28)29-23-21-19-17-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3
InChIKeyQNUORMZXABDLHV-UHFFFAOYSA-N
XLogP8.94
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 58.94
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

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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-tetradecylsulfanylpropan-1-ol?
The IUPAC name of 2-decoxy-3-tetradecylsulfanylpropan-1-ol (CID 15839507) is 2-decoxy-3-tetradecylsulfanylpropan-1-ol.
What is the SMILES notation for 2-decoxy-3-tetradecylsulfanylpropan-1-ol?
The canonical SMILES for 2-decoxy-3-tetradecylsulfanylpropan-1-ol is CCCCCCCCCCCCCCSCC(CO)OCCCCCCCCCC.
What is the InChIKey of 2-decoxy-3-tetradecylsulfanylpropan-1-ol?
The InChIKey is QNUORMZXABDLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O2S/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-30-26-27(25-28)29-23-21-19-17-12-10-8-6-4-2/h27-28H,3-26H2,1-2H3.
What are the key properties of 2-decoxy-3-tetradecylsulfanylpropan-1-ol?
2-decoxy-3-tetradecylsulfanylpropan-1-ol has a molecular weight of 444.81 g/mol, XLogP of 8.94, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-3-tetradecylsulfanylpropan-1-ol is sourced from PubChem (CID 15839507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).