2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid

C17H18O3S — CID 91879151

IUPAC2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(OC)cc2)cc1CC(=O)O
InChIInChI=1S/C17H18O3S/c1-3-12-4-7-16(10-13(12)11-17(18)19)21-15-8-5-14(20-2)6-9-15/h4-10H,3,11H2,1-2H3,(H,18,19)
InChIKeyBAODPUCLPBLZRP-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.04
Rot. Bonds6

About 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid

2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid (PubChem CID 91879151) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
PubChem CID91879151
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid
SMILESCCc1ccc(Sc2ccc(OC)cc2)cc1CC(=O)O
InChIInChI=1S/C17H18O3S/c1-3-12-4-7-16(10-13(12)11-17(18)19)21-15-8-5-14(20-2)6-9-15/h4-10H,3,11H2,1-2H3,(H,18,19)
InChIKeyBAODPUCLPBLZRP-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

2-[4-(4-methoxyphenyl)sulfanyl-2-methylphenyl]acetic acid
CID 91878952
2-[5-(4-bromophenyl)sulfanyl-2-ethylphenyl]acetic acid
CID 91877682
1-ethyl-2-methoxy-4-(4-methoxyphenyl)sulfanylbenzene
CID 91879154
2-[4-(2-ethyl-4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91878983
2-[2-chloro-5-(3,5-dimethoxyphenyl)sulfanylphenyl]acetic acid
CID 15512442
2-[5-amino-2-(4-methoxyphenyl)sulfanylphenyl]acetic acid
CID 91880029
2-[5-(4-iodophenyl)sulfanyl-2-methoxyphenyl]acetic acid
CID 91877906
4-[4-(carboxymethyl)-3-methoxyphenyl]sulfanylbenzoic acid
CID 91878652
2-[4-(3-amino-4-ethylphenyl)sulfanylphenyl]acetic acid
CID 91879347
2-ethoxycarbonyl-5-(4-methoxyphenyl)sulfanylbenzoic acid
CID 91879093
2-[2-methoxy-4-(4-methoxycarbonylphenyl)sulfanylphenyl]acetic acid
CID 91879209
2-[2-(4-methoxyphenyl)sulfanyl-5-nitrophenyl]acetic acid
CID 91878908

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid (CID 91879151) is 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid is CCc1ccc(Sc2ccc(OC)cc2)cc1CC(=O)O.
What is the InChIKey of 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
The InChIKey is BAODPUCLPBLZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-3-12-4-7-16(10-13(12)11-17(18)19)21-15-8-5-14(20-2)6-9-15/h4-10H,3,11H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid?
2-[2-ethyl-5-(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-[2-ethyl-5-(4-methoxyphenyl)sulfanylphenyl]acetic acid is sourced from PubChem (CID 91879151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).