butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

C13H24O4S — CID 19922595

IUPACbutyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCCCOC(=O)C(O)C(C)C(=O)SC(C)(C)C
InChIInChI=1S/C13H24O4S/c1-6-7-8-17-11(15)10(14)9(2)12(16)18-13(3,4)5/h9-10,14H,6-8H2,1-5H3
InChIKeyYDPRDFZUYLEHBA-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.38
Rot. Bonds6

About butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate

butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (PubChem CID 19922595) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.

Molecular Properties

Compound Namebutyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
PubChem CID19922595
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namebutyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate
SMILESCCCCOC(=O)C(O)C(C)C(=O)SC(C)(C)C
InChIInChI=1S/C13H24O4S/c1-6-7-8-17-11(15)10(14)9(2)12(16)18-13(3,4)5/h9-10,14H,6-8H2,1-5H3
InChIKeyYDPRDFZUYLEHBA-UHFFFAOYSA-N
XLogP2.38
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-tert-butylsulfanyl-2-hydroxy-4-oxobutanoate
CID 134918367
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
methyl (2S,3S)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958218
methyl (2S,3R)-4-ethylsulfanyl-2-hydroxy-2,3-dimethyl-4-oxobutanoate
CID 100958219
ethyl (2R,3R)-3-tert-butylsulfanylcarbonyl-2-hydroxy-5-methylhexanoate
CID 101214568

Frequently Asked Questions

What is the IUPAC name of butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The IUPAC name of butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate (CID 19922595) is butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate.
What is the SMILES notation for butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The canonical SMILES for butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is CCCCOC(=O)C(O)C(C)C(=O)SC(C)(C)C.
What is the InChIKey of butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
The InChIKey is YDPRDFZUYLEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-6-7-8-17-11(15)10(14)9(2)12(16)18-13(3,4)5/h9-10,14H,6-8H2,1-5H3.
What are the key properties of butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate?
butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate has a molecular weight of 276.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-tert-butylsulfanyl-2-hydroxy-3-methyl-4-oxobutanoate is sourced from PubChem (CID 19922595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).