ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate

C12H24O2S — CID 71388729

IUPACethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2S/c1-8-14-10(13)9(11(2,3)4)15-12(5,6)7/h9H,8H2,1-7H3
InChIKeyCRUOGQCOROZUKF-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.50
Rot. Bonds3

About ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate

ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate (PubChem CID 71388729) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate
PubChem CID71388729
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nameethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate
SMILESCCOC(=O)C(SC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24O2S/c1-8-14-10(13)9(11(2,3)4)15-12(5,6)7/h9H,8H2,1-7H3
InChIKeyCRUOGQCOROZUKF-UHFFFAOYSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methionyl butyrate
CID 85520
Ethyl 4-(acetylthio)butyrate
CID 54048924
Isobutyl 3-methylthiobutyrate, (+-)-
CID 54281757
Propanoic acid, 3,3'-thiobis-, 1,1'-dibutyl ester
CID 81460
2,3-Dimercaptopropan-1-ol tributyrate
CID 194061
Ethyl 3-(ethylthio)butyrate
CID 3021670
Propanoic acid, 3-(butylthio)-, ethyl ester
CID 109982
Butyl 3-(methylthio)propanoate
CID 16751161
Methyl 3-[(2,2-dimethylbutanoyl)thio]propanoate
CID 44237239
3-(Methylthio)propyl isovalerate
CID 3019958
Ethyl 3-(4-ethoxy-4-oxobutan-2-yl)sulfanylbutanoate
CID 240317
Acetic acid, [(1-oxobutyl)thio]-, ethyl ester
CID 551219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate (CID 71388729) is ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate is CCOC(=O)C(SC(C)(C)C)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate?
The InChIKey is CRUOGQCOROZUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-8-14-10(13)9(11(2,3)4)15-12(5,6)7/h9H,8H2,1-7H3.
What are the key properties of ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate?
ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate has a molecular weight of 232.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butylsulfanyl-3,3-dimethylbutanoate is sourced from PubChem (CID 71388729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).