1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid

C14H18O3S — CID 116855436

IUPAC1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(SC2(C(=O)O)CCC2)cc1C
InChIInChI=1S/C14H18O3S/c1-3-17-12-6-5-11(9-10(12)2)18-14(13(15)16)7-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFIEMJHBKTHCMRI-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.49
Rot. Bonds5

About 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid

1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 116855436) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID116855436
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(SC2(C(=O)O)CCC2)cc1C
InChIInChI=1S/C14H18O3S/c1-3-17-12-6-5-11(9-10(12)2)18-14(13(15)16)7-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyFIEMJHBKTHCMRI-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-3-methylphenyl)sulfanylcyclopropane-1-carboxylic acid
CID 117032210
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855429
(4-ethoxy-3-methylphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921953
1-(4-ethoxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 82286246
1-(4-ethoxy-3-methylphenyl)sulfanyl-3-(4-methylphenoxy)propan-2-one
CID 70658547
N-(4-ethoxy-3-methylphenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111537291
[1-[(4-ethoxy-N,3-dimethylanilino)methyl]cyclobutyl]methanol
CID 115246834
[1-[[(4-ethoxy-3-methylphenyl)methylamino]methyl]cyclopropyl]methanol
CID 115243464
N-(4-ethoxy-3-methylphenyl)-4-methylsulfanylbenzamide
CID 86845707
1-(3-ethoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 134547519
methyl 1-(3,4-dimethylphenyl)sulfanylcyclopropane-1-carboxylate
CID 117035088
2,2,2-trichloro-N-(4-ethoxy-3-methylphenyl)acetamide
CID 100689633

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 116855436) is 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is CCOc1ccc(SC2(C(=O)O)CCC2)cc1C.
What is the InChIKey of 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is FIEMJHBKTHCMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-3-17-12-6-5-11(9-10(12)2)18-14(13(15)16)7-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 266.36 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).