1-hexylsulfanylicosane

C26H54S — CID 87077585

IUPAC1-hexylsulfanylicosane
SMILESCCCCCCCCCCCCCCCCCCCCSCCCCCC
InChIInChI=1S/C26H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-27-25-23-8-6-4-2/h3-26H2,1-2H3
InChIKeyKNSABIUTAZKKDZ-UHFFFAOYSA-N
MW398.79 g/mol
LogP10.34
Rot. Bonds24

About 1-hexylsulfanylicosane

1-hexylsulfanylicosane (PubChem CID 87077585) has the molecular formula C26H54S and a molecular weight of 398.79 g/mol. Its IUPAC name is 1-hexylsulfanylicosane.

Molecular Properties

Compound Name1-hexylsulfanylicosane
PubChem CID87077585
Molecular FormulaC26H54S
Molecular Weight398.79 g/mol
Exact Mass398.39
IUPAC Name1-hexylsulfanylicosane
SMILESCCCCCCCCCCCCCCCCCCCCSCCCCCC
InChIInChI=1S/C26H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-27-25-23-8-6-4-2/h3-26H2,1-2H3
InChIKeyKNSABIUTAZKKDZ-UHFFFAOYSA-N
XLogP10.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-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-hexylsulfanylicosane?
The IUPAC name of 1-hexylsulfanylicosane (CID 87077585) is 1-hexylsulfanylicosane.
What is the SMILES notation for 1-hexylsulfanylicosane?
The canonical SMILES for 1-hexylsulfanylicosane is CCCCCCCCCCCCCCCCCCCCSCCCCCC.
What is the InChIKey of 1-hexylsulfanylicosane?
The InChIKey is KNSABIUTAZKKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-27-25-23-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of 1-hexylsulfanylicosane?
1-hexylsulfanylicosane has a molecular weight of 398.79 g/mol, XLogP of 10.34, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanylicosane is sourced from PubChem (CID 87077585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).