1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane

C30H62OS2 — CID 4681747

IUPAC1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane
SMILESCCCCCCCCCCCCSCCCOCCCSCCCCCCCCCCCC
InChIInChI=1S/C30H62OS2/c1-3-5-7-9-11-13-15-17-19-21-27-32-29-23-25-31-26-24-30-33-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyYXLJWTFNZQHZQM-UHFFFAOYSA-N
MW502.96 g/mol
LogP11.09
Rot. Bonds30

About 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane

1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane (PubChem CID 4681747) has the molecular formula C30H62OS2 and a molecular weight of 502.96 g/mol. Its IUPAC name is 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane.

Molecular Properties

Compound Name1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane
PubChem CID4681747
Molecular FormulaC30H62OS2
Molecular Weight502.96 g/mol
Exact Mass502.42
IUPAC Name1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane
SMILESCCCCCCCCCCCCSCCCOCCCSCCCCCCCCCCCC
InChIInChI=1S/C30H62OS2/c1-3-5-7-9-11-13-15-17-19-21-27-32-29-23-25-31-26-24-30-33-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChIKeyYXLJWTFNZQHZQM-UHFFFAOYSA-N
XLogP11.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane?
The IUPAC name of 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane (CID 4681747) is 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane.
What is the SMILES notation for 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane?
The canonical SMILES for 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane is CCCCCCCCCCCCSCCCOCCCSCCCCCCCCCCCC.
What is the InChIKey of 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane?
The InChIKey is YXLJWTFNZQHZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62OS2/c1-3-5-7-9-11-13-15-17-19-21-27-32-29-23-25-31-26-24-30-33-28-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3.
What are the key properties of 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane?
1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane has a molecular weight of 502.96 g/mol, XLogP of 11.09, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-dodecylsulfanylpropoxy)propylsulfanyl]dodecane is sourced from PubChem (CID 4681747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).