1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid

C14H19NO2S — CID 116944096

IUPAC1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCCSc1ccc(C(N)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-18-11-6-4-10(5-7-11)12(15)14(13(16)17)8-3-9-14/h4-7,12H,2-3,8-9,15H2,1H3,(H,16,17)
InChIKeyCMWAMKHOVIOTJA-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.05
Rot. Bonds5

About 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid

1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116944096) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID116944096
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid
SMILESCCSc1ccc(C(N)C2(C(=O)O)CCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-18-11-6-4-10(5-7-11)12(15)14(13(16)17)8-3-9-14/h4-7,12H,2-3,8-9,15H2,1H3,(H,16,17)
InChIKeyCMWAMKHOVIOTJA-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(4-propan-2-ylsulfanylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943125
1-[(4-ethylsulfanylphenyl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116958179
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclopropan-1-amine
CID 116947074
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
1-[amino(phenyl)methyl]-N,N-diethylcyclobutane-1-carboxamide
CID 66709843
4-ethylsulfanyl-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 110008816
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
1-[amino-(1-methylpyrazol-4-yl)methyl]cyclobutane-1-carboxylic acid
CID 130575386
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
[1-(4-ethylsulfanylphenyl)cyclobutyl]methanol
CID 116963789
1-[amino-(3-ethyl-4-methoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116943091
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid (CID 116944096) is 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid is CCSc1ccc(C(N)C2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is CMWAMKHOVIOTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-18-11-6-4-10(5-7-11)12(15)14(13(16)17)8-3-9-14/h4-7,12H,2-3,8-9,15H2,1H3,(H,16,17).
What are the key properties of 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid?
1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-ethylsulfanylphenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116944096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).