3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol

C26H54O3S — CID 88651097

IUPAC3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CCCSCCCO)OC
InChIInChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(28-2)21-19-24-30-25-20-22-27/h26-27H,3-25H2,1-2H3
InChIKeyTZQOSQKLDVKHIF-UHFFFAOYSA-N
MW446.78 g/mol
LogP8.13
Rot. Bonds26

About 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol

3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol (PubChem CID 88651097) has the molecular formula C26H54O3S and a molecular weight of 446.78 g/mol. Its IUPAC name is 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
PubChem CID88651097
Molecular FormulaC26H54O3S
Molecular Weight446.78 g/mol
Exact Mass446.38
IUPAC Name3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC(CCCSCCCO)OC
InChIInChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(28-2)21-19-24-30-25-20-22-27/h26-27H,3-25H2,1-2H3
InChIKeyTZQOSQKLDVKHIF-UHFFFAOYSA-N
XLogP8.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.78
LogP ≤ 58.13
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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Related Compounds

3-(3-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol
CID 54387312
8-pentylsulfanyloctan-1-ol
CID 86658436
1,1-dibutoxyoctane
CID 54557001
1-icosoxybutane-1,4-diol
CID 175387447
(Z)-13,13-diheptoxytridec-3-en-1-ol
CID 163205318
(Z)-13,13-dihexoxytridec-3-en-1-ol
CID 163205677
1,1-dimethoxytetradecane
CID 13265409
5-docosan-5-yloxypentan-1-ol
CID 139884775
4,4-di(tetradecoxy)butan-1-amine
CID 87630255
6-methyl-1,1-dioctoxyheptane
CID 171428766
3-nonoxypentan-1-ol
CID 141114457
4,4-dioctadecoxybutan-1-amine
CID 87498240

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol (CID 88651097) is 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol is CCCCCCCCCCCCCCCCCCOC(CCCSCCCO)OC.
What is the InChIKey of 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
The InChIKey is TZQOSQKLDVKHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29-26(28-2)21-19-24-30-25-20-22-27/h26-27H,3-25H2,1-2H3.
What are the key properties of 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol?
3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol has a molecular weight of 446.78 g/mol, XLogP of 8.13, 26 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-4-octadecoxybutyl)sulfanylpropan-1-ol is sourced from PubChem (CID 88651097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).