1-dodecylsulfanylicosane

C32H66S — CID 87077505

IUPAC1-dodecylsulfanylicosane
SMILESCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC
InChIInChI=1S/C32H66S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33-31-29-27-25-23-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyWQOIUMLWNNCPMV-UHFFFAOYSA-N
MW482.95 g/mol
LogP12.68
Rot. Bonds30

About 1-dodecylsulfanylicosane

1-dodecylsulfanylicosane (PubChem CID 87077505) has the molecular formula C32H66S and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-dodecylsulfanylicosane.

Molecular Properties

Compound Name1-dodecylsulfanylicosane
PubChem CID87077505
Molecular FormulaC32H66S
Molecular Weight482.95 g/mol
Exact Mass482.49
IUPAC Name1-dodecylsulfanylicosane
SMILESCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC
InChIInChI=1S/C32H66S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33-31-29-27-25-23-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChIKeyWQOIUMLWNNCPMV-UHFFFAOYSA-N
XLogP12.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.95
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-dodecylsulfanylicosane 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-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
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-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-dodecylsulfanylicosane?
The IUPAC name of 1-dodecylsulfanylicosane (CID 87077505) is 1-dodecylsulfanylicosane.
What is the SMILES notation for 1-dodecylsulfanylicosane?
The canonical SMILES for 1-dodecylsulfanylicosane is CCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCC.
What is the InChIKey of 1-dodecylsulfanylicosane?
The InChIKey is WQOIUMLWNNCPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-33-31-29-27-25-23-14-12-10-8-6-4-2/h3-32H2,1-2H3.
What are the key properties of 1-dodecylsulfanylicosane?
1-dodecylsulfanylicosane has a molecular weight of 482.95 g/mol, XLogP of 12.68, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylsulfanylicosane is sourced from PubChem (CID 87077505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).