6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol

C28H58O3S — CID 88651137

IUPAC6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CCSCCCCCCO)OC
InChIInChI=1S/C28H58O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-31-28(30-2)23-27-32-26-22-19-17-20-24-29/h28-29H,3-27H2,1-2H3
InChIKeyDAHKRRDRFXKXEI-UHFFFAOYSA-N
MW474.84 g/mol
LogP8.91
Rot. Bonds28

About 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol

6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol (PubChem CID 88651137) has the molecular formula C28H58O3S and a molecular weight of 474.84 g/mol. Its IUPAC name is 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol.

Molecular Properties

Compound Name6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol
PubChem CID88651137
Molecular FormulaC28H58O3S
Molecular Weight474.84 g/mol
Exact Mass474.41
IUPAC Name6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CCSCCCCCCO)OC
InChIInChI=1S/C28H58O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-31-28(30-2)23-27-32-26-22-19-17-20-24-29/h28-29H,3-27H2,1-2H3
InChIKeyDAHKRRDRFXKXEI-UHFFFAOYSA-N
XLogP8.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol?
The IUPAC name of 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol (CID 88651137) is 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol.
What is the SMILES notation for 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol?
The canonical SMILES for 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol is CCCCCCCCCCCCCCCCCCOC(CCSCCCCCCO)OC.
What is the InChIKey of 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol?
The InChIKey is DAHKRRDRFXKXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-31-28(30-2)23-27-32-26-22-19-17-20-24-29/h28-29H,3-27H2,1-2H3.
What are the key properties of 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol?
6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol has a molecular weight of 474.84 g/mol, XLogP of 8.91, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-3-octadecoxypropyl)sulfanylhexan-1-ol is sourced from PubChem (CID 88651137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).