ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate

C10H18O4S — CID 134918367

IUPACethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-5-14-9(13)7(11)6-8(12)15-10(2,3)4/h7,11H,5-6H2,1-4H3
InChIKeyBPHRDJMSOFXPPG-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.36
Rot. Bonds4

About ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate

ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate (PubChem CID 134918367) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
PubChem CID134918367
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Nameethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
SMILESCCOC(=O)C(O)CC(=O)SC(C)(C)C
InChIInChI=1S/C10H18O4S/c1-5-14-9(13)7(11)6-8(12)15-10(2,3)4/h7,11H,5-6H2,1-4H3
InChIKeyBPHRDJMSOFXPPG-UHFFFAOYSA-N
XLogP1.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10890270
methyl (2R,3S)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 10922899
methyl (2S)-4-tert-butylsulfanyl-2-hydroxy-2-methyl-4-oxobutanoate
CID 11009890
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-4-methylpentanoate
CID 11414719
ethyl (2R)-4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 12026221
ethyl (2R,3R)-4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
CID 12026222
Methyl 4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 85304142
methyl (2S,3R)-4-tert-butylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958217
S-tert-butyl (3S)-4-butoxy-3-hydroxybutanethioate
CID 134931001
3-Methylbutyl 2-hydroxy-4-(3-methylbutylsulfanyl)-4-oxobutanoate
CID 18454336
(2S)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxybutanedioic acid
CID 18655193
n-Butyl 4-ethylthio-2-hydroxy-3-methyl-4-oxobutyrate
CID 19922580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate?
The IUPAC name of ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate (CID 134918367) is ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate.
What is the SMILES notation for ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate?
The canonical SMILES for ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate is CCOC(=O)C(O)CC(=O)SC(C)(C)C.
What is the InChIKey of ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate?
The InChIKey is BPHRDJMSOFXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-5-14-9(13)7(11)6-8(12)15-10(2,3)4/h7,11H,5-6H2,1-4H3.
What are the key properties of ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate?
ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate has a molecular weight of 234.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate is sourced from PubChem (CID 134918367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).