4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid

C14H18O4S — CID 115571935

IUPAC4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)OC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)18-12(15)9-19-8-10-4-6-11(7-5-10)13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyMGIPGKNCHWEVJK-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.96
Rot. Bonds5

About 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid

4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 115571935) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID115571935
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCC(C)(C)OC(=O)CSCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18O4S/c1-14(2,3)18-12(15)9-19-8-10-4-6-11(7-5-10)13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyMGIPGKNCHWEVJK-UHFFFAOYSA-N
XLogP2.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxopropylsulfanylmethyl)benzoic acid
CID 45293545
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
CID 116687460
4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
tert-butyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
CID 78973307
tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylfuran-2-carboxylic acid
CID 63942948
4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoic acid
CID 66627623
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
tert-butyl 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]acetate
CID 116687444
4-[(2-methylpropan-2-yl)oxymethyl]benzoic acid
CID 4694749
4-(2-methylsulfonylethylsulfanylmethyl)benzoic acid
CID 60657009
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 115571935) is 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid is CC(C)(C)OC(=O)CSCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is MGIPGKNCHWEVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-14(2,3)18-12(15)9-19-8-10-4-6-11(7-5-10)13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid?
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 282.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 115571935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).