butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate

C11H13ClFNO2S — CID 22073036

IUPACbutyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
SMILESCCCCOC(=O)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-2-3-4-16-11(15)17-10-6-9(14)8(13)5-7(10)12/h5-6H,2-4,14H2,1H3
InChIKeyPQEQDXGYTFLVHZ-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.09
Rot. Bonds4

About butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate

butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate (PubChem CID 22073036) has the molecular formula C11H13ClFNO2S and a molecular weight of 277.75 g/mol. Its IUPAC name is butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate.

Molecular Properties

Compound Namebutyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
PubChem CID22073036
Molecular FormulaC11H13ClFNO2S
Molecular Weight277.75 g/mol
Exact Mass277.03
IUPAC Namebutyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate
SMILESCCCCOC(=O)Sc1cc(N)c(F)cc1Cl
InChIInChI=1S/C11H13ClFNO2S/c1-2-3-4-16-11(15)17-10-6-9(14)8(13)5-7(10)12/h5-6H,2-4,14H2,1H3
InChIKeyPQEQDXGYTFLVHZ-UHFFFAOYSA-N
XLogP4.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The IUPAC name of butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate (CID 22073036) is butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate.
What is the SMILES notation for butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The canonical SMILES for butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate is CCCCOC(=O)Sc1cc(N)c(F)cc1Cl.
What is the InChIKey of butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
The InChIKey is PQEQDXGYTFLVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFNO2S/c1-2-3-4-16-11(15)17-10-6-9(14)8(13)5-7(10)12/h5-6H,2-4,14H2,1H3.
What are the key properties of butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate?
butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate has a molecular weight of 277.75 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (5-amino-2-chloro-4-fluorophenyl)sulfanylformate is sourced from PubChem (CID 22073036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).