2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid

C16H16O3S — CID 12917672

IUPAC2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
SMILESCSC(C)(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16O3S/c1-16(20-2,15(17)18)12-7-6-10-14(11-12)19-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,17,18)
InChIKeyVHGJIAGRSSWLPJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.14
Rot. Bonds5

About 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid

2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid (PubChem CID 12917672) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
PubChem CID12917672
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid
SMILESCSC(C)(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C16H16O3S/c1-16(20-2,15(17)18)12-7-6-10-14(11-12)19-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,17,18)
InChIKeyVHGJIAGRSSWLPJ-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylsulfanyl-2-(3-phenoxyphenyl)propanenitrile
CID 54570589
2-ethylsulfanyl-2-(3-methoxyphenyl)propanoic acid
CID 114994834
methyl 2,2-difluoro-2-(3-phenoxyphenyl)acetate
CID 149187727
3-butan-2-yloxy-2-methyl-3-oxo-2-(3-phenoxyphenyl)propanoic acid
CID 70528205
1-tert-butyl-3-(4-tert-butylphenoxy)benzene
CID 58542650
2-(3-phenoxybenzoyl)-2-phenylbutanoic acid
CID 57232361
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
phenoxybenzene;propane-2,2-diol
CID 174556232
4-[4-[2-[3-[2-[4-(3,4-dicarboxyphenoxy)phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phthalic acid
CID 67722518
3-[4-(3-hydroxyphenoxy)-3-(2-phenylpropan-2-yl)phenoxy]phenol
CID 139938730
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2,2-difluoro-2-(3-phenoxyphenyl)acetaldehyde
CID 153445299

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid?
The IUPAC name of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid (CID 12917672) is 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid.
What is the SMILES notation for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid?
The canonical SMILES for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid is CSC(C)(C(=O)O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid?
The InChIKey is VHGJIAGRSSWLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-16(20-2,15(17)18)12-7-6-10-14(11-12)19-13-8-4-3-5-9-13/h3-11H,1-2H3,(H,17,18).
What are the key properties of 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid?
2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid has a molecular weight of 288.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-2-(3-phenoxyphenyl)propanoic acid is sourced from PubChem (CID 12917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).