2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid

C14H16O3S — CID 65441958

IUPAC2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(=O)c1ccc(SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H16O3S/c1-10(15)11-2-4-12(5-3-11)18-9-14(6-7-14)8-13(16)17/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyBLFVTQNXYAKRMJ-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.24
Rot. Bonds6

About 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65441958) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65441958
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
SMILESCC(=O)c1ccc(SCC2(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H16O3S/c1-10(15)11-2-4-12(5-3-11)18-9-14(6-7-14)8-13(16)17/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyBLFVTQNXYAKRMJ-UHFFFAOYSA-N
XLogP3.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-propan-2-ylphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496784
2-[1-[(3-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65496783
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[[4-[(1S)-1-aminoethyl]phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777523
methyl 2-[1-[(4-acetyl-3-chlorophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777463
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113292883
2-[1-[(2-hydroxy-2-phenylethyl)sulfanylmethyl]cyclopropyl]acetic acid
CID 65441496
1-(6-ethylsulfanylnaphthalen-2-yl)ethanone
CID 22152811
1-[4-(2-ethylbutylsulfanyl)phenyl]ethanone
CID 82925078

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid (CID 65441958) is 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid is CC(=O)c1ccc(SCC2(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is BLFVTQNXYAKRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c1-10(15)11-2-4-12(5-3-11)18-9-14(6-7-14)8-13(16)17/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 264.35 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-acetylphenyl)sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).