1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

C11H11ClFNO2S — CID 19800624

IUPAC1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESNc1cc(SC2(C(=O)O)CCC2)c(Cl)cc1F
InChIInChI=1S/C11H11ClFNO2S/c12-6-4-7(13)8(14)5-9(6)17-11(10(15)16)2-1-3-11/h4-5H,1-3,14H2,(H,15,16)
InChIKeyUPVAVMFMKARVEK-UHFFFAOYSA-N
MW275.73 g/mol
LogP3.16
Rot. Bonds3

About 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 19800624) has the molecular formula C11H11ClFNO2S and a molecular weight of 275.73 g/mol. Its IUPAC name is 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID19800624
Molecular FormulaC11H11ClFNO2S
Molecular Weight275.73 g/mol
Exact Mass275.02
IUPAC Name1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESNc1cc(SC2(C(=O)O)CCC2)c(Cl)cc1F
InChIInChI=1S/C11H11ClFNO2S/c12-6-4-7(13)8(14)5-9(6)17-11(10(15)16)2-1-3-11/h4-5H,1-3,14H2,(H,15,16)
InChIKeyUPVAVMFMKARVEK-UHFFFAOYSA-N
XLogP3.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.16
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

Acetic acid, [(5-amino-2-chloro-4-fluorophenyl)thio]-, methyl ester
CID 11021285
[(5-Amino-2-chloro-4-fluorophenyl)sulfanyl]acetic acid
CID 13563756
2-(5-Amino-2-chloro-4-fluorophenyl)sulfanyl-4-bromobutanoic acid
CID 19800622
1-(5-Amino-2-chloro-4-fluorophenylthio)-cyclopropanecarboxylic acid
CID 19800626
Methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073028
2-(5-Amino-2-chloro-4-fluorophenyl)sulfanylpropanoic acid
CID 22073030
Butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
CID 22073036
Ethyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073057
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073075
Pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073088
Pentyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylpropanoate
CID 22073133
Butyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanylacetate
CID 22073138

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 19800624) is 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is Nc1cc(SC2(C(=O)O)CCC2)c(Cl)cc1F.
What is the InChIKey of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is UPVAVMFMKARVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2S/c12-6-4-7(13)8(14)5-9(6)17-11(10(15)16)2-1-3-11/h4-5H,1-3,14H2,(H,15,16).
What are the key properties of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 275.73 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 19800624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).