2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate

C20H38O8S — CID 88605709

IUPAC2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
SMILESCCCCOCCOCCOC(=O)C(O)CC(=S)OCCOCCOCCCC
InChIInChI=1S/C20H38O8S/c1-3-5-7-23-9-11-25-13-15-27-19(29)17-18(21)20(22)28-16-14-26-12-10-24-8-6-4-2/h18,21H,3-17H2,1-2H3
InChIKeyLSMLVHIJGHWPRY-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.29
Rot. Bonds21

About 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate

2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate (PubChem CID 88605709) has the molecular formula C20H38O8S and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate.

Molecular Properties

Compound Name2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
PubChem CID88605709
Molecular FormulaC20H38O8S
Molecular Weight438.58 g/mol
Exact Mass438.23
IUPAC Name2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
SMILESCCCCOCCOCCOC(=O)C(O)CC(=S)OCCOCCOCCCC
InChIInChI=1S/C20H38O8S/c1-3-5-7-23-9-11-25-13-15-27-19(29)17-18(21)20(22)28-16-14-26-12-10-24-8-6-4-2/h18,21H,3-17H2,1-2H3
InChIKeyLSMLVHIJGHWPRY-UHFFFAOYSA-N
XLogP2.29
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
2-sulfanylethyl 2-hydroxy-4-(2-sulfanylethoxy)-4-sulfanylidenebutanoate
CID 87403083
2-butoxyethyl (2R)-2-amino-3-methylbutanoate
CID 79009790
2-(2-octoxyethoxy)ethyl 2-hydroxypropanoate
CID 122514665
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl 2-hydroxypropanoate
CID 56949346
bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)
CID 21398702
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-butoxyethyl (2R)-2-amino-3-sulfanylpropanoate
CID 107774143
2-butoxyethyl 3-chloro-2-methylpropanoate
CID 175064019

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate?
The IUPAC name of 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate (CID 88605709) is 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate.
What is the SMILES notation for 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate?
The canonical SMILES for 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate is CCCCOCCOCCOC(=O)C(O)CC(=S)OCCOCCOCCCC.
What is the InChIKey of 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate?
The InChIKey is LSMLVHIJGHWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O8S/c1-3-5-7-23-9-11-25-13-15-27-19(29)17-18(21)20(22)28-16-14-26-12-10-24-8-6-4-2/h18,21H,3-17H2,1-2H3.
What are the key properties of 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate?
2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate has a molecular weight of 438.58 g/mol, XLogP of 2.29, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate is sourced from PubChem (CID 88605709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).