ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate

C9H9ClFNO2S — CID 139638488

IUPACethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
SMILESCCOC(=O)Nc1cc(S)c(Cl)cc1F
InChIInChI=1S/C9H9ClFNO2S/c1-2-14-9(13)12-7-4-8(15)5(10)3-6(7)11/h3-4,15H,2H2,1H3,(H,12,13)
InChIKeyHZJKXGVERUOKDT-UHFFFAOYSA-N
MW249.69 g/mol
LogP3.34
Rot. Bonds2

About ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate

ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate (PubChem CID 139638488) has the molecular formula C9H9ClFNO2S and a molecular weight of 249.69 g/mol. Its IUPAC name is ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
PubChem CID139638488
Molecular FormulaC9H9ClFNO2S
Molecular Weight249.69 g/mol
Exact Mass249.00
IUPAC Nameethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate
SMILESCCOC(=O)Nc1cc(S)c(Cl)cc1F
InChIInChI=1S/C9H9ClFNO2S/c1-2-14-9(13)12-7-4-8(15)5(10)3-6(7)11/h3-4,15H,2H2,1H3,(H,12,13)
InChIKeyHZJKXGVERUOKDT-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate?
The IUPAC name of ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate (CID 139638488) is ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate.
What is the SMILES notation for ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate?
The canonical SMILES for ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate is CCOC(=O)Nc1cc(S)c(Cl)cc1F.
What is the InChIKey of ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate?
The InChIKey is HZJKXGVERUOKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2S/c1-2-14-9(13)12-7-4-8(15)5(10)3-6(7)11/h3-4,15H,2H2,1H3,(H,12,13).
What are the key properties of ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate?
ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate has a molecular weight of 249.69 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-chloro-2-fluoro-5-sulfanylphenyl)carbamate is sourced from PubChem (CID 139638488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).