2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate

C16H30O4S — CID 3022402

IUPACbutyl 2-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylacetate
SMILESCCCCC(CC)COC(=O)CSCC(=O)OCCCC
InChIInChI=1S/C16H30O4S/c1-4-7-9-14(6-3)11-20-16(18)13-21-12-15(17)19-10-8-5-2/h14H,4-13H2,1-3H3
InChIKeyICKUQBKYPDFCFJ-UHFFFAOYSA-N
MW318.50 g/mol
LogP5.10
Rot. Bonds15

About 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate

2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate (PubChem CID 3022402) has the molecular formula C16H30O4S and a molecular weight of 318.50 g/mol. Its IUPAC name is butyl 2-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate
PubChem CID3022402
Molecular FormulaC16H30O4S
Molecular Weight318.50 g/mol
Exact Mass318.19
IUPAC Namebutyl 2-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylacetate
SMILESCCCCC(CC)COC(=O)CSCC(=O)OCCCC
InChIInChI=1S/C16H30O4S/c1-4-7-9-14(6-3)11-20-16(18)13-21-12-15(17)19-10-8-5-2/h14H,4-13H2,1-3H3
InChIKeyICKUQBKYPDFCFJ-UHFFFAOYSA-N
XLogP5.10
TPSA77.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms21
Complexity281

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylhexyl thioglycolate
CID 24309
2-Ethylhexyl 10-ethyl-4-((2-((2-ethylhexyl)oxy)-2-oxoethyl)thio)-4-methyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate
CID 94580
Dibutyltin bis(2-ethylhexyl thioglycolate)
CID 9571022
2-Ethylhexyl 3-mercaptopropionate
CID 92640
Acetic acid, 2,2'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 91160
2-Ethylhexyl 10-ethyl-4,4-dimethyl-7-oxo-8-oxa-3,5-dithia-4-stannatetradecanoate
CID 9576130
Butyltin tris(2-ethylhexyl thioglycolate)
CID 117334
Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
Cadmium, bis(2-ethylhexyl 2-(mercapto-kappaS)acetato-kappaO')-, (T-4)-
CID 175559
Acetic acid, 2,2'-dithiobis-, bis(2-ethylhexyl) ester
CID 2762541
Acetic acid, 2,2'-thiobis-, 1,1'-diisooctyl ester
CID 121662
10-Oxa-4,6-dithia-5-stannahexadecanoic acid, 5,5-dibutyl-12-ethyl-9-oxo-, 2-ethylhexyl ester
CID 9576216

Frequently Asked Questions

What is the IUPAC name of 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate?
The IUPAC name of 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate (CID 3022402) is butyl 2-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate?
The canonical SMILES for 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate is CCCCC(CC)COC(=O)CSCC(=O)OCCCC.
What is the InChIKey of 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate?
The InChIKey is ICKUQBKYPDFCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S/c1-4-7-9-14(6-3)11-20-16(18)13-21-12-15(17)19-10-8-5-2/h14H,4-13H2,1-3H3.
What are the key properties of 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate?
2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate has a molecular weight of 318.50 g/mol, XLogP of 5.10, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Ethylhexyl ((2-butoxy-2-oxoethyl)thio)acetate is sourced from PubChem (CID 3022402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).