1-octoxy-3-octylsulfanylpropan-2-ol

C19H40O2S — CID 21423987

IUPAC1-octoxy-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCOCC(O)CSCCCCCCCC
InChIInChI=1S/C19H40O2S/c1-3-5-7-9-11-13-15-21-17-19(20)18-22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyYIAGNQWLSYADHQ-UHFFFAOYSA-N
MW332.59 g/mol
LogP5.82
Rot. Bonds18

About 1-octoxy-3-octylsulfanylpropan-2-ol

1-octoxy-3-octylsulfanylpropan-2-ol (PubChem CID 21423987) has the molecular formula C19H40O2S and a molecular weight of 332.59 g/mol. Its IUPAC name is 1-octoxy-3-octylsulfanylpropan-2-ol.

Molecular Properties

Compound Name1-octoxy-3-octylsulfanylpropan-2-ol
PubChem CID21423987
Molecular FormulaC19H40O2S
Molecular Weight332.59 g/mol
Exact Mass332.27
IUPAC Name1-octoxy-3-octylsulfanylpropan-2-ol
SMILESCCCCCCCCOCC(O)CSCCCCCCCC
InChIInChI=1S/C19H40O2S/c1-3-5-7-9-11-13-15-21-17-19(20)18-22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyYIAGNQWLSYADHQ-UHFFFAOYSA-N
XLogP5.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.59
LogP ≤ 55.82
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

1-butoxy-3-pentylsulfanylpropan-2-ol
CID 107266532
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
1-(2-hydroxyethylsulfanyl)-3-octadecoxypropan-2-ol
CID 19901104
1-butoxy-3-(3-methoxypropylsulfanyl)propan-2-ol
CID 107264118
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
1-butylsulfanyl-3-methoxypropan-2-ol
CID 13430383
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
1-icosoxybutan-2-ol
CID 58176389
(2S)-1-octoxybutan-2-ol
CID 88988399
1-pentylsulfanyl-3-propan-2-yloxypropan-2-ol
CID 103912157

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-3-octylsulfanylpropan-2-ol?
The IUPAC name of 1-octoxy-3-octylsulfanylpropan-2-ol (CID 21423987) is 1-octoxy-3-octylsulfanylpropan-2-ol.
What is the SMILES notation for 1-octoxy-3-octylsulfanylpropan-2-ol?
The canonical SMILES for 1-octoxy-3-octylsulfanylpropan-2-ol is CCCCCCCCOCC(O)CSCCCCCCCC.
What is the InChIKey of 1-octoxy-3-octylsulfanylpropan-2-ol?
The InChIKey is YIAGNQWLSYADHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2S/c1-3-5-7-9-11-13-15-21-17-19(20)18-22-16-14-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of 1-octoxy-3-octylsulfanylpropan-2-ol?
1-octoxy-3-octylsulfanylpropan-2-ol has a molecular weight of 332.59 g/mol, XLogP of 5.82, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-octylsulfanylpropan-2-ol is sourced from PubChem (CID 21423987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).