4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol

C20H42OS2 — CID 139643596

IUPAC4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol
SMILESCCCCC(CC)C(CCS)OC(CCS)C(CC)CCCC
InChIInChI=1S/C20H42OS2/c1-5-9-11-17(7-3)19(13-15-22)21-20(14-16-23)18(8-4)12-10-6-2/h17-20,22-23H,5-16H2,1-4H3
InChIKeyLZLDJRRNKOHBTN-UHFFFAOYSA-N
MW362.69 g/mol
LogP6.81
Rot. Bonds16

About 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol

4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol (PubChem CID 139643596) has the molecular formula C20H42OS2 and a molecular weight of 362.69 g/mol. Its IUPAC name is 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol.

Molecular Properties

Compound Name4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol
PubChem CID139643596
Molecular FormulaC20H42OS2
Molecular Weight362.69 g/mol
Exact Mass362.27
IUPAC Name4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol
SMILESCCCCC(CC)C(CCS)OC(CCS)C(CC)CCCC
InChIInChI=1S/C20H42OS2/c1-5-9-11-17(7-3)19(13-15-22)21-20(14-16-23)18(8-4)12-10-6-2/h17-20,22-23H,5-16H2,1-4H3
InChIKeyLZLDJRRNKOHBTN-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.69
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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4,5-diethylnonane
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6-ethyldecan-5-yloxy(oxo)phosphanium;nickel
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3-ethyl-2-(3-ethylpentadecan-2-yloxy)pentadecane
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3-(dibromomethyl)heptane
CID 87164380
6-ethyl-7-pentyltetradecane
CID 123140274
4-ethyl-3-methylundecane
CID 57279647
[2-ethyl-1-(2-ethyl-1-trimethylsilylhexoxy)hexyl]-trimethylsilane
CID 139918654

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol?
The IUPAC name of 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol (CID 139643596) is 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol.
What is the SMILES notation for 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol?
The canonical SMILES for 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol is CCCCC(CC)C(CCS)OC(CCS)C(CC)CCCC.
What is the InChIKey of 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol?
The InChIKey is LZLDJRRNKOHBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42OS2/c1-5-9-11-17(7-3)19(13-15-22)21-20(14-16-23)18(8-4)12-10-6-2/h17-20,22-23H,5-16H2,1-4H3.
What are the key properties of 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol?
4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol has a molecular weight of 362.69 g/mol, XLogP of 6.81, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-(4-ethyl-1-sulfanyloctan-3-yl)oxyoctane-1-thiol is sourced from PubChem (CID 139643596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).