2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

C25H24O4S — CID 66865368

IUPAC2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(C)c1COC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24O4S/c1-17-7-5-8-18(2)23(17)15-29-24(26)14-19-9-6-11-21(13-19)30-16-20-10-3-4-12-22(20)25(27)28/h3-13H,14-16H2,1-2H3,(H,27,28)
InChIKeyMKCVTNDFNUUJRE-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.58
Rot. Bonds8

About 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid

2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (PubChem CID 66865368) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
PubChem CID66865368
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
SMILESCc1cccc(C)c1COC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1
InChIInChI=1S/C25H24O4S/c1-17-7-5-8-18(2)23(17)15-29-24(26)14-19-9-6-11-21(13-19)30-16-20-10-3-4-12-22(20)25(27)28/h3-13H,14-16H2,1-2H3,(H,27,28)
InChIKeyMKCVTNDFNUUJRE-UHFFFAOYSA-N
XLogP5.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid
CID 66865380
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
2-[(4-hydroxyphenyl)sulfanylmethyl]benzoic acid
CID 54911360
2-(naphthalen-2-ylsulfanylmethyl)benzoic acid
CID 22683037
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
2-[(3,5-dichlorophenyl)sulfanylmethyl]benzoic acid
CID 20993468
2-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]benzoic acid
CID 91016277
2-[(3-methylphenyl)methylsulfanylmethyl]benzoic acid
CID 62769683
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid (CID 66865368) is 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is Cc1cccc(C)c1COC(=O)Cc1cccc(SCc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
The InChIKey is MKCVTNDFNUUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-17-7-5-8-18(2)23(17)15-29-24(26)14-19-9-6-11-21(13-19)30-16-20-10-3-4-12-22(20)25(27)28/h3-13H,14-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid?
2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid has a molecular weight of 420.53 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[(2,6-dimethylphenyl)methoxy]-2-oxoethyl]phenyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 66865368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).