1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane

C35H72S2 — CID 157137838

IUPAC1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
SMILESCCCCCCCCCCCCCCCCSCCCSCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-34-31-35-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyAJVKZLKGSWJACH-UHFFFAOYSA-N
MW557.10 g/mol
LogP13.81
Rot. Bonds34

About 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane

1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane (PubChem CID 157137838) has the molecular formula C35H72S2 and a molecular weight of 557.10 g/mol. Its IUPAC name is 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane.

Molecular Properties

Compound Name1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
PubChem CID157137838
Molecular FormulaC35H72S2
Molecular Weight557.10 g/mol
Exact Mass556.51
IUPAC Name1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
SMILESCCCCCCCCCCCCCCCCSCCCSCCCCCCCCCCCCCCCC
InChIInChI=1S/C35H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-34-31-35-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3
InChIKeyAJVKZLKGSWJACH-UHFFFAOYSA-N
XLogP13.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 513.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane?
The IUPAC name of 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane (CID 157137838) is 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane.
What is the SMILES notation for 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane?
The canonical SMILES for 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane is CCCCCCCCCCCCCCCCSCCCSCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane?
The InChIKey is AJVKZLKGSWJACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-36-34-31-35-37-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3.
What are the key properties of 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane?
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane has a molecular weight of 557.10 g/mol, XLogP of 13.81, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane is sourced from PubChem (CID 157137838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).