2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid

C11H13NO2S — CID 80996050

IUPAC2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESNc1cccc(SC2CCC2C(=O)O)c1
InChIInChI=1S/C11H13NO2S/c12-7-2-1-3-8(6-7)15-10-5-4-9(10)11(13)14/h1-3,6,9-10H,4-5,12H2,(H,13,14)
InChIKeyYPZJASYPYGSLMK-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.22
Rot. Bonds3

About 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid

2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 80996050) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID80996050
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESNc1cccc(SC2CCC2C(=O)O)c1
InChIInChI=1S/C11H13NO2S/c12-7-2-1-3-8(6-7)15-10-5-4-9(10)11(13)14/h1-3,6,9-10H,4-5,12H2,(H,13,14)
InChIKeyYPZJASYPYGSLMK-UHFFFAOYSA-N
XLogP2.22
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099135
2-(4-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80997112
2-(3-methylphenyl)sulfanyl-4-propylcyclohexane-1-carboxylic acid
CID 63531338
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)cyclobutane-1-carboxylic acid
CID 80996043
3-cycloheptylsulfanylaniline
CID 82929136
2-(3,4-difluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 55179561
2-(2-methylphenyl)sulfanylcyclobutane-1-carboxylic acid
CID 80996671
2-(3,4-dimethylphenyl)sulfanyl-4-ethylcyclohexane-1-carboxylic acid
CID 63529645
2-benzylsulfanylcyclobutane-1-carboxylic acid
CID 80997003
2-(4-chlorophenyl)sulfanylcyclopentane-1-carboxylic acid
CID 63099604
3-pyrrolidin-3-ylsulfanylaniline
CID 79134207

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 80996050) is 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid is Nc1cccc(SC2CCC2C(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is YPZJASYPYGSLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c12-7-2-1-3-8(6-7)15-10-5-4-9(10)11(13)14/h1-3,6,9-10H,4-5,12H2,(H,13,14).
What are the key properties of 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid?
2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 223.30 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 80996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).