2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid

C13H16O3S — CID 146004506

IUPAC2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
SMILESCC(C)c1ccc(C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-9(2)10-3-5-11(6-4-10)12(14)7-17-8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyFTTWRLGHQGAXJA-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.81
Rot. Bonds6

About 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid

2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid (PubChem CID 146004506) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
PubChem CID146004506
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid
SMILESCC(C)c1ccc(C(=O)CSCC(=O)O)cc1
InChIInChI=1S/C13H16O3S/c1-9(2)10-3-5-11(6-4-10)12(14)7-17-8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyFTTWRLGHQGAXJA-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylpropylsulfanyl)-1-(4-propan-2-ylphenyl)ethanone
CID 43412801
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705
1,4-bis(4-propan-2-ylphenyl)butane-1,4-dione
CID 166515280
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
2-(2-fluorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43412043
1,5-bis(4-propan-2-ylphenyl)pentane-1,5-dione
CID 23512927
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
CID 64565089
4-methyl-1-(4-propan-2-ylphenyl)pentan-1-one
CID 43625084
2-(3-methylphenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 63406815
3-[methyl-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]propanoic acid
CID 82136248
copper 4-propan-2-ylbenzoic acid
CID 54605006

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid (CID 146004506) is 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid is CC(C)c1ccc(C(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid?
The InChIKey is FTTWRLGHQGAXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-9(2)10-3-5-11(6-4-10)12(14)7-17-8-13(15)16/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid?
2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid has a molecular weight of 252.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 146004506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).