1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol

C26H54O4S — CID 22141570

IUPAC1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
SMILESCCCCCCCCCCOCC(O)CSCC(O)COCCCCCCCCCC
InChIInChI=1S/C26H54O4S/c1-3-5-7-9-11-13-15-17-19-29-21-25(27)23-31-24-26(28)22-30-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyVKCTUQRQWBOGOV-UHFFFAOYSA-N
MW462.78 g/mol
LogP6.76
Rot. Bonds26

About 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol

1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol (PubChem CID 22141570) has the molecular formula C26H54O4S and a molecular weight of 462.78 g/mol. Its IUPAC name is 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
PubChem CID22141570
Molecular FormulaC26H54O4S
Molecular Weight462.78 g/mol
Exact Mass462.37
IUPAC Name1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
SMILESCCCCCCCCCCOCC(O)CSCC(O)COCCCCCCCCCC
InChIInChI=1S/C26H54O4S/c1-3-5-7-9-11-13-15-17-19-29-21-25(27)23-31-24-26(28)22-30-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKeyVKCTUQRQWBOGOV-UHFFFAOYSA-N
XLogP6.76
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octoxy-3-octylsulfanylpropan-2-ol
CID 21423987
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-1-octoxybutan-2-ol
CID 88988399
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
1-icosoxybutan-2-ol
CID 58176389
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-fluoro-3-nonoxypropan-2-ol
CID 139708466

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol?
The IUPAC name of 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol (CID 22141570) is 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol is CCCCCCCCCCOCC(O)CSCC(O)COCCCCCCCCCC.
What is the InChIKey of 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol?
The InChIKey is VKCTUQRQWBOGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O4S/c1-3-5-7-9-11-13-15-17-19-29-21-25(27)23-31-24-26(28)22-30-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3.
What are the key properties of 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol?
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol has a molecular weight of 462.78 g/mol, XLogP of 6.76, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol is sourced from PubChem (CID 22141570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).