1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid

C13H16O3S — CID 116855429

IUPAC1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H16O3S/c1-2-16-10-4-6-11(7-5-10)17-13(12(14)15)8-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyGQVMDOMJODSNRQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.18
Rot. Bonds5

About 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid

1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 116855429) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID116855429
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCOc1ccc(SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C13H16O3S/c1-2-16-10-4-6-11(7-5-10)17-13(12(14)15)8-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
InChIKeyGQVMDOMJODSNRQ-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethoxy-3-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 116855436
1-(4-ethoxyphenoxy)cyclohexane-1-carboxylic acid
CID 82133597
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-[2-(4-ethoxyphenoxy)ethylamino]cyclobutane-1-carboxylic acid
CID 81167838
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035058
1-[2-(4-ethoxyphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 58304082
(4-ethoxyphenyl)-(1-phenylcyclobutyl)methanone
CID 63410078
ethyl 1-(4-ethoxyphenyl)cyclobutane-1-carboxylate
CID 71404430
S-(4-ethoxyphenyl) methanethioate
CID 117033675
2-[1-[[2-(4-ethoxyphenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 119217956
2-[1-[(4-ethoxybenzoyl)amino]cyclobutyl]acetic acid
CID 79849172
(2S)-2-[(4-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 25030154

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid (CID 116855429) is 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid is CCOc1ccc(SC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is GQVMDOMJODSNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-16-10-4-6-11(7-5-10)17-13(12(14)15)8-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15).
What are the key properties of 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 116855429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).