1-hexylsulfanyloctane

C14H30S — CID 15742910

IUPAC1-hexylsulfanyloctane
SMILESCCCCCCCCSCCCCCC
InChIInChI=1S/C14H30S/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3
InChIKeyKNTKPCSIJNUXBH-UHFFFAOYSA-N
MW230.46 g/mol
LogP5.66
Rot. Bonds12

About 1-hexylsulfanyloctane

1-hexylsulfanyloctane (PubChem CID 15742910) has the molecular formula C14H30S and a molecular weight of 230.46 g/mol. Its IUPAC name is 1-hexylsulfanyloctane.

Molecular Properties

Compound Name1-hexylsulfanyloctane
PubChem CID15742910
Molecular FormulaC14H30S
Molecular Weight230.46 g/mol
Exact Mass230.21
IUPAC Name1-hexylsulfanyloctane
SMILESCCCCCCCCSCCCCCC
InChIInChI=1S/C14H30S/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3
InChIKeyKNTKPCSIJNUXBH-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.46
LogP ≤ 55.66
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-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanyloctane?
The IUPAC name of 1-hexylsulfanyloctane (CID 15742910) is 1-hexylsulfanyloctane.
What is the SMILES notation for 1-hexylsulfanyloctane?
The canonical SMILES for 1-hexylsulfanyloctane is CCCCCCCCSCCCCCC.
What is the InChIKey of 1-hexylsulfanyloctane?
The InChIKey is KNTKPCSIJNUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S/c1-3-5-7-9-10-12-14-15-13-11-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of 1-hexylsulfanyloctane?
1-hexylsulfanyloctane has a molecular weight of 230.46 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanyloctane is sourced from PubChem (CID 15742910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).