methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate

C12H22O3S — CID 65132475

IUPACmethyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)CSC(C)(C)C)C(C)C
InChIInChI=1S/C12H22O3S/c1-8(2)10(11(14)15-6)9(13)7-16-12(3,4)5/h8,10H,7H2,1-6H3
InChIKeyWBSFEZIOTLKVHA-UHFFFAOYSA-N
MW246.37 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate

methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate (PubChem CID 65132475) has the molecular formula C12H22O3S and a molecular weight of 246.37 g/mol. Its IUPAC name is methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
PubChem CID65132475
Molecular FormulaC12H22O3S
Molecular Weight246.37 g/mol
Exact Mass246.13
IUPAC Namemethyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate
SMILESCOC(=O)C(C(=O)CSC(C)(C)C)C(C)C
InChIInChI=1S/C12H22O3S/c1-8(2)10(11(14)15-6)9(13)7-16-12(3,4)5/h8,10H,7H2,1-6H3
InChIKeyWBSFEZIOTLKVHA-UHFFFAOYSA-N
XLogP2.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-methylpropylsulfanyl)-3-oxo-2-propan-2-ylbutanoate
CID 65137180
methyl 4-butan-2-ylsulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 65141135
methyl 4-(4-methylphenyl)sulfanyl-3-oxo-2-propan-2-ylbutanoate
CID 66066407
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774830
methyl 4,4,4-trifluoro-3-oxo-2-propan-2-ylbutanoate
CID 72737807
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate
CID 102063562
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
N-[(2S)-1-aminopropan-2-yl]-2-tert-butylsulfanylacetamide;hydrochloride
CID 120506117
dimethyl 2-(1-tert-butylsulfanyl-5-methyl-1-oxohexan-3-yl)propanedioate
CID 101083778
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate
CID 10953657

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The IUPAC name of methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate (CID 65132475) is methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate is COC(=O)C(C(=O)CSC(C)(C)C)C(C)C.
What is the InChIKey of methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
The InChIKey is WBSFEZIOTLKVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S/c1-8(2)10(11(14)15-6)9(13)7-16-12(3,4)5/h8,10H,7H2,1-6H3.
What are the key properties of methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate?
methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate has a molecular weight of 246.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butylsulfanyl-3-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 65132475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).