2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate

C20H40O2S — CID 174606335

IUPAC2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCCCCCCCSCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O2S/c1-8-9-10-11-12-13-15-23-16-14-22-18(21)17(19(2,3)4)20(5,6)7/h17H,8-16H2,1-7H3
InChIKeyFICAZSPXPZHZNZ-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.33
Rot. Bonds11

About 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate

2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate (PubChem CID 174606335) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
PubChem CID174606335
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Name2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate
SMILESCCCCCCCCSCCOC(=O)C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C20H40O2S/c1-8-9-10-11-12-13-15-23-16-14-22-18(21)17(19(2,3)4)20(5,6)7/h17H,8-16H2,1-7H3
InChIKeyFICAZSPXPZHZNZ-UHFFFAOYSA-N
XLogP6.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecylsulfanylethyl butanoate
CID 167110320
hexyl 2-hydroxy-3,3-dimethylbutanoate
CID 174403415
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
butyl 3-decylsulfanylpropanoate
CID 170856947
1-tetracosylsulfanyloctacosane
CID 87077758
1-octadecylsulfanyloctacosane
CID 87077538
1-nonylsulfanyldodecane
CID 87077738
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-dodecylsulfanylicosane
CID 87077505

Frequently Asked Questions

What is the IUPAC name of 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate?
The IUPAC name of 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate (CID 174606335) is 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate.
What is the SMILES notation for 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate?
The canonical SMILES for 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate is CCCCCCCCSCCOC(=O)C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate?
The InChIKey is FICAZSPXPZHZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-8-9-10-11-12-13-15-23-16-14-22-18(21)17(19(2,3)4)20(5,6)7/h17H,8-16H2,1-7H3.
What are the key properties of 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate?
2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate has a molecular weight of 344.61 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octylsulfanylethyl 2-tert-butyl-3,3-dimethylbutanoate is sourced from PubChem (CID 174606335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).