3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol

C17H36O6S2 — CID 58021128

IUPAC3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
SMILESOCCCOCC(COCCCO)(COCCCS)COCCCS
InChIInChI=1S/C17H36O6S2/c18-5-1-7-20-13-17(14-21-8-2-6-19,15-22-9-3-11-24)16-23-10-4-12-25/h18-19,24-25H,1-16H2
InChIKeyISGCRTZZFTVSMN-UHFFFAOYSA-N
MW400.60 g/mol
LogP1.44
Rot. Bonds20

About 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol

3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol (PubChem CID 58021128) has the molecular formula C17H36O6S2 and a molecular weight of 400.60 g/mol. Its IUPAC name is 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
PubChem CID58021128
Molecular FormulaC17H36O6S2
Molecular Weight400.60 g/mol
Exact Mass400.20
IUPAC Name3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol
SMILESOCCCOCC(COCCCO)(COCCCS)COCCCS
InChIInChI=1S/C17H36O6S2/c18-5-1-7-20-13-17(14-21-8-2-6-19,15-22-9-3-11-24)16-23-10-4-12-25/h18-19,24-25H,1-16H2
InChIKeyISGCRTZZFTVSMN-UHFFFAOYSA-N
XLogP1.44
TPSA77.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.60
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol?
The IUPAC name of 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol (CID 58021128) is 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol.
What is the SMILES notation for 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol?
The canonical SMILES for 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol is OCCCOCC(COCCCO)(COCCCS)COCCCS.
What is the InChIKey of 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol?
The InChIKey is ISGCRTZZFTVSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O6S2/c18-5-1-7-20-13-17(14-21-8-2-6-19,15-22-9-3-11-24)16-23-10-4-12-25/h18-19,24-25H,1-16H2.
What are the key properties of 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol?
3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol has a molecular weight of 400.60 g/mol, XLogP of 1.44, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-hydroxypropoxymethyl)-3-(3-sulfanylpropoxy)-2-(3-sulfanylpropoxymethyl)propoxy]propan-1-ol is sourced from PubChem (CID 58021128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).