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

C10H9ClFNO2S — CID 19800626

IUPAC1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESNc1cc(SC2(C(=O)O)CC2)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2S/c11-5-3-6(12)7(13)4-8(5)16-10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyRTQHBXQSFPIDCR-UHFFFAOYSA-N
MW261.70 g/mol
LogP2.77
Rot. Bonds3

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

1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid (PubChem CID 19800626) has the molecular formula C10H9ClFNO2S and a molecular weight of 261.70 g/mol. Its IUPAC name is 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid
PubChem CID19800626
Molecular FormulaC10H9ClFNO2S
Molecular Weight261.70 g/mol
Exact Mass261.00
IUPAC Name1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid
SMILESNc1cc(SC2(C(=O)O)CC2)c(Cl)cc1F
InChIInChI=1S/C10H9ClFNO2S/c11-5-3-6(12)7(13)4-8(5)16-10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15)
InChIKeyRTQHBXQSFPIDCR-UHFFFAOYSA-N
XLogP2.77
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.70
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid (CID 19800626) is 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid is Nc1cc(SC2(C(=O)O)CC2)c(Cl)cc1F.
What is the InChIKey of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid?
The InChIKey is RTQHBXQSFPIDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO2S/c11-5-3-6(12)7(13)4-8(5)16-10(1-2-10)9(14)15/h3-4H,1-2,13H2,(H,14,15).
What are the key properties of 1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid?
1-(5-amino-2-chloro-4-fluorophenyl)sulfanylcyclopropane-1-carboxylic acid has a molecular weight of 261.70 g/mol, XLogP of 2.77, 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)sulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 19800626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).