3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol

C13H28O2S3 — CID 23500295

IUPAC3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCOCCCCCSCCCS
InChIInChI=1S/C13H28O2S3/c14-6-4-11-18-13-8-15-7-2-1-3-10-17-12-5-9-16/h14,16H,1-13H2
InChIKeyKRLBAPUCMNMYHQ-UHFFFAOYSA-N
MW312.57 g/mol
LogP3.34
Rot. Bonds15

About 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol

3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol (PubChem CID 23500295) has the molecular formula C13H28O2S3 and a molecular weight of 312.57 g/mol. Its IUPAC name is 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol
PubChem CID23500295
Molecular FormulaC13H28O2S3
Molecular Weight312.57 g/mol
Exact Mass312.13
IUPAC Name3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCOCCCCCSCCCS
InChIInChI=1S/C13H28O2S3/c14-6-4-11-18-13-8-15-7-2-1-3-10-17-12-5-9-16/h14,16H,1-13H2
InChIKeyKRLBAPUCMNMYHQ-UHFFFAOYSA-N
XLogP3.34
TPSA29.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butylsulfanyl]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 123495249
2-(6-sulfanylhexoxy)ethanol
CID 88540112
4-[6-(3-hydroxypropoxy)hexoxy]butan-1-ol
CID 90752305
3-[3-[3-[3-[3-[3-[3-[3-[3-[6-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]hexoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-1-ol
CID 59025207
3-[3-[3-[2-[2-[3-[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxy]-2,2-bis[2-[2-[3-[3-(3-sulfanylpropylsulfanyl)propylsulfanyl]propylsulfanyl]ethoxy]ethoxymethyl]propoxy]ethoxy]ethylsulfanyl]propylsulfanyl]propylsulfanyl]propane-1-thiol
CID 153301770
2-[3-[3-(2-sulfanylethylsulfanyl)propoxy]propylsulfanyl]ethanethiol
CID 139710761
2-[2-(2-heptylsulfanylethoxy)ethoxy]ethanol
CID 20788584
2-[2-(2-dodecylsulfanylethoxy)ethoxy]ethanol
CID 100932601
9-(9-hydroxynonylsulfanyl)nonan-1-ol
CID 155127930
3-[2-(2-methylpropylsulfanyl)ethoxy]propan-1-ol
CID 91250922
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
2-(2-butylsulfanylethoxy)ethanol
CID 3743869

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol (CID 23500295) is 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol is OCCCSCCOCCCCCSCCCS.
What is the InChIKey of 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol?
The InChIKey is KRLBAPUCMNMYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2S3/c14-6-4-11-18-13-8-15-7-2-1-3-10-17-12-5-9-16/h14,16H,1-13H2.
What are the key properties of 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol?
3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol has a molecular weight of 312.57 g/mol, XLogP of 3.34, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(3-sulfanylpropylsulfanyl)pentoxy]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 23500295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).