1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane

C65H132O4S4 — CID 57178189

IUPAC1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
SMILESCCCCCCCCCCCCSCCCOCC(COCCCSCCCCCCCCCCCC)(COCCCSCCCCCCCCCCCC)COCCCSCCCCCCCCCCCC
InChIInChI=1S/C65H132O4S4/c1-5-9-13-17-21-25-29-33-37-41-53-70-57-45-49-66-61-65(62-67-50-46-58-71-54-42-38-34-30-26-22-18-14-10-6-2,63-68-51-47-59-72-55-43-39-35-31-27-23-19-15-11-7-3)64-69-52-48-60-73-56-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3
InChIKeyXUJYDPMVDGWEHB-UHFFFAOYSA-N
MW1106.03 g/mol
LogP22.22
Rot. Bonds68

About 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane

1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane (PubChem CID 57178189) has the molecular formula C65H132O4S4 and a molecular weight of 1106.03 g/mol. Its IUPAC name is 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane.

Molecular Properties

Compound Name1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
PubChem CID57178189
Molecular FormulaC65H132O4S4
Molecular Weight1106.03 g/mol
Exact Mass1104.90
IUPAC Name1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane
SMILESCCCCCCCCCCCCSCCCOCC(COCCCSCCCCCCCCCCCC)(COCCCSCCCCCCCCCCCC)COCCCSCCCCCCCCCCCC
InChIInChI=1S/C65H132O4S4/c1-5-9-13-17-21-25-29-33-37-41-53-70-57-45-49-66-61-65(62-67-50-46-58-71-54-42-38-34-30-26-22-18-14-10-6-2,63-68-51-47-59-72-55-43-39-35-31-27-23-19-15-11-7-3)64-69-52-48-60-73-56-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3
InChIKeyXUJYDPMVDGWEHB-UHFFFAOYSA-N
XLogP22.22
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds68
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.03
LogP ≤ 522.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2,2-bis(3-octadecylsulfanylpropoxymethyl)butoxy]propylsulfanyl]octadecane
CID 57275157
3-(3-octadecylsulfanylpropoxy)-2,2-bis(3-octadecylsulfanylpropoxymethyl)propan-1-ol
CID 57307521
1-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-[3-[6-[2-(3-pentylsulfanylpropoxy)ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]hexylsulfanyl]propoxy]ethoxy]-6-[3-(2-propoxyethoxy)propylsulfanyl]hexane
CID 157087249
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
1-hexylsulfanyloctadecane
CID 21424485
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyltetradecane
CID 87077491
1-hexylsulfanylicosane
CID 87077585

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane?
The IUPAC name of 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane (CID 57178189) is 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane.
What is the SMILES notation for 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane?
The canonical SMILES for 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane is CCCCCCCCCCCCSCCCOCC(COCCCSCCCCCCCCCCCC)(COCCCSCCCCCCCCCCCC)COCCCSCCCCCCCCCCCC.
What is the InChIKey of 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane?
The InChIKey is XUJYDPMVDGWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H132O4S4/c1-5-9-13-17-21-25-29-33-37-41-53-70-57-45-49-66-61-65(62-67-50-46-58-71-54-42-38-34-30-26-22-18-14-10-6-2,63-68-51-47-59-72-55-43-39-35-31-27-23-19-15-11-7-3)64-69-52-48-60-73-56-44-40-36-32-28-24-20-16-12-8-4/h5-64H2,1-4H3.
What are the key properties of 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane?
1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane has a molecular weight of 1106.03 g/mol, XLogP of 22.22, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-dodecylsulfanylpropoxy)-2,2-bis(3-dodecylsulfanylpropoxymethyl)propoxy]propylsulfanyl]dodecane is sourced from PubChem (CID 57178189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).