2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid

C17H18O3S — CID 91878983

IUPAC2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCc1cc(OC)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H18O3S/c1-3-13-11-14(20-2)6-9-16(13)21-15-7-4-12(5-8-15)10-17(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeySYXZYGFUBIRAAS-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.04
Rot. Bonds6

About 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid

2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91878983) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91878983
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCc1cc(OC)ccc1Sc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H18O3S/c1-3-13-11-14(20-2)6-9-16(13)21-15-7-4-12(5-8-15)10-17(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19)
InChIKeySYXZYGFUBIRAAS-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(carboxymethyl)-2-ethylphenyl]sulfanylbenzoic acid
CID 91878674
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
2-[4-(4-iodo-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91877992
2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879151
2-[4-(4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879301
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908
4-[4-(carboxymethyl)-2-methoxyphenyl]sulfanylbenzoic acid
CID 91878667
2-[4-(4-cyano-2-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878415
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
4-ethyl-2-methoxy-1-(4-methoxyphenyl)sulfanylbenzene
CID 91879142
2-[4-(4-hydroxy-3-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91879791
4-(2,4-diethylphenyl)sulfanylphenol
CID 91879872

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91878983) is 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid is CCc1cc(OC)ccc1Sc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is SYXZYGFUBIRAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-13-11-14(20-2)6-9-16(13)21-15-7-4-12(5-8-15)10-17(18)19/h4-9,11H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid has a molecular weight of 302.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91878983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).