2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid

C13H16O4S — CID 43237581

IUPAC2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSCC(=O)O
InChIInChI=1S/C13H16O4S/c1-3-17-12-5-4-10(9(2)14)6-11(12)7-18-8-13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyYWYQXTDPUHDFID-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.61
Rot. Bonds7

About 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid (PubChem CID 43237581) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
PubChem CID43237581
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
SMILESCCOc1ccc(C(C)=O)cc1CSCC(=O)O
InChIInChI=1S/C13H16O4S/c1-3-17-12-5-4-10(9(2)14)6-11(12)7-18-8-13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16)
InChIKeyYWYQXTDPUHDFID-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
2-[(2-ethoxy-5-hydroxyphenyl)methylsulfanyl]acetic acid
CID 68831855
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
2-[(5-acetyl-2-ethoxyphenyl)methyl-methylamino]acetic acid
CID 43442595
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60731108
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
3-[(5-acetyl-2-ethoxyphenyl)methyl-ethylamino]propanoic acid
CID 61009502

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid (CID 43237581) is 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid is CCOc1ccc(C(C)=O)cc1CSCC(=O)O.
What is the InChIKey of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid?
The InChIKey is YWYQXTDPUHDFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-17-12-5-4-10(9(2)14)6-11(12)7-18-8-13(15)16/h4-6H,3,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid?
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid has a molecular weight of 268.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid is sourced from PubChem (CID 43237581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).