4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid

C17H16O3S — CID 82178483

IUPAC4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(C(=O)CSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-12-2-6-14(7-3-12)16(18)11-21-10-13-4-8-15(9-5-13)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyFTGAOIBYDFUNSV-UHFFFAOYSA-N
MW300.38 g/mol
LogP3.81
Rot. Bonds6

About 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid

4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid (PubChem CID 82178483) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
PubChem CID82178483
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(C(=O)CSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O3S/c1-12-2-6-14(7-3-12)16(18)11-21-10-13-4-8-15(9-5-13)17(19)20/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyFTGAOIBYDFUNSV-UHFFFAOYSA-N
XLogP3.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
4-(2-oxopropylsulfanylmethyl)benzoic acid
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CID 158640148
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409306
4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 115571935
alumane;4-methylbenzoic acid
CID 173230362
CID 158355468
CID 158355468
indigane;4-methylbenzoic acid
CID 173230327
sodium 4-methylbenzoic acid
CID 164511663
2-benzylsulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43218705
2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propylphenyl)ethanone
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acetic acid;4-methylbenzoic acid
CID 68925030

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid (CID 82178483) is 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid is Cc1ccc(C(=O)CSCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
The InChIKey is FTGAOIBYDFUNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-12-2-6-14(7-3-12)16(18)11-21-10-13-4-8-15(9-5-13)17(19)20/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid?
4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid has a molecular weight of 300.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 82178483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).