2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid

C16H16O3S — CID 91878952

IUPAC2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
SMILESCOc1ccc(Sc2ccc(CC(=O)O)c(C)c2)cc1
InChIInChI=1S/C16H16O3S/c1-11-9-15(6-3-12(11)10-16(17)18)20-14-7-4-13(19-2)5-8-14/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyQHFJHQACYWBFIW-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.78
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid

2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid (PubChem CID 91878952) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
PubChem CID91878952
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
SMILESCOc1ccc(Sc2ccc(CC(=O)O)c(C)c2)cc1
InChIInChI=1S/C16H16O3S/c1-11-9-15(6-3-12(11)10-16(17)18)20-14-7-4-13(19-2)5-8-14/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyQHFJHQACYWBFIW-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
1-ethyl-2-methoxy-4-(4-methoxyphenyl)sulfanylbenzene
CID 91879154
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
4-(4-methoxyphenyl)sulfanyl-2-methylaniline
CID 43436441
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
CID 15512442
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 7925162
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
2-(2-methyl-4-propan-2-yloxyphenyl)acetic acid
CID 82264574
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid (CID 91878952) is 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid is COc1ccc(Sc2ccc(CC(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid?
The InChIKey is QHFJHQACYWBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-9-15(6-3-12(11)10-16(17)18)20-14-7-4-13(19-2)5-8-14/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid?
2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid has a molecular weight of 288.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid is sourced from PubChem (CID 91878952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).