2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C12H22O4S — CID 19860633

IUPAC2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4S/c1-11(2,3)16-10(15)8(9(13)14)7-17-12(4,5)6/h8H,7H2,1-6H3,(H,13,14)
InChIKeyXIOMRIKASAOSCA-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.56
Rot. Bonds4

About 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 19860633) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID19860633
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Name2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C12H22O4S/c1-11(2,3)16-10(15)8(9(13)14)7-17-12(4,5)6/h8H,7H2,1-6H3,(H,13,14)
InChIKeyXIOMRIKASAOSCA-UHFFFAOYSA-N
XLogP2.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 11085717
3,6-Dithiaoctanedicarboxylic acid
CID 129790791
Ditert-butyl 2-(1,3-dithian-2-yl)propanedioate
CID 134936488
2-(Tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 11020826
(2S)-2-(tert-butylsulfanylmethyl)-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 11033138
2-[(2-Methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylbutanoic acid
CID 19775792
2-(2-Methylpropylsulfanyl)propanedioic acid
CID 21026493
3-O-tert-butyl 1-O-ethyl 2-(acetylsulfanylmethyl)propanedioate
CID 22245216
2-(Acetyloxymethyl)-3-acetylsulfanylpropanoic acid
CID 23336170
2-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylacetic acid
CID 54165219
2-Methyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropanoic acid
CID 54187612
3-O-tert-butyl 1-O-ethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 54467588

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 19860633) is 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)C(CSC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is XIOMRIKASAOSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-11(2,3)16-10(15)8(9(13)14)7-17-12(4,5)6/h8H,7H2,1-6H3,(H,13,14).
What are the key properties of 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 262.37 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 19860633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).