1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol

C23H48O3S — CID 19901104

IUPAC1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCO
InChIInChI=1S/C23H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25)22-27-20-18-24/h23-25H,2-22H2,1H3
InChIKeyDQMABFDAQAWYGF-UHFFFAOYSA-N
MW404.70 g/mol
LogP6.35
Rot. Bonds23

About 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol

1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol (PubChem CID 19901104) has the molecular formula C23H48O3S and a molecular weight of 404.70 g/mol. Its IUPAC name is 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol.

Molecular Properties

Compound Name1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
PubChem CID19901104
Molecular FormulaC23H48O3S
Molecular Weight404.70 g/mol
Exact Mass404.33
IUPAC Name1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOCC(O)CSCCO
InChIInChI=1S/C23H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25)22-27-20-18-24/h23-25H,2-22H2,1H3
InChIKeyDQMABFDAQAWYGF-UHFFFAOYSA-N
XLogP6.35
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
3-hexoxypropane-1,2-diol;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 174323318
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol?
The IUPAC name of 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol (CID 19901104) is 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol.
What is the SMILES notation for 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol?
The canonical SMILES for 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol is CCCCCCCCCCCCCCCCCCOCC(O)CSCCO.
What is the InChIKey of 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol?
The InChIKey is DQMABFDAQAWYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21-23(25)22-27-20-18-24/h23-25H,2-22H2,1H3.
What are the key properties of 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol?
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol has a molecular weight of 404.70 g/mol, XLogP of 6.35, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol is sourced from PubChem (CID 19901104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).