ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate

C10H9ClFNO4S — CID 54064790

IUPACethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1c([N+](=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c1-2-17-8(14)5-18-10-7(13(15)16)4-3-6(12)9(10)11/h3-4H,2,5H2,1H3
InChIKeyMCEQAWWJJCCSGD-UHFFFAOYSA-N
MW293.70 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate

ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate (PubChem CID 54064790) has the molecular formula C10H9ClFNO4S and a molecular weight of 293.70 g/mol. Its IUPAC name is ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
PubChem CID54064790
Molecular FormulaC10H9ClFNO4S
Molecular Weight293.70 g/mol
Exact Mass292.99
IUPAC Nameethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
SMILESCCOC(=O)CSc1c([N+](=O)[O-])ccc(F)c1Cl
InChIInChI=1S/C10H9ClFNO4S/c1-2-17-8(14)5-18-10-7(13(15)16)4-3-6(12)9(10)11/h3-4H,2,5H2,1H3
InChIKeyMCEQAWWJJCCSGD-UHFFFAOYSA-N
XLogP3.04
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.70
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-nitro-5-[2-(2,4,6-trichlorophenyl)ethenyl]phenyl]sulfanylacetate
CID 70548209
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
ethyl 2-[(4-chloro-3-nitrophenyl)methylsulfanyl]acetate
CID 43618243
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
ethyl (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanoate;hydrochloride
CID 171226600
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
ethyl 3-(2-fluoro-6-nitrophenyl)-3-oxopropanoate
CID 162356660
(2-chloro-3-fluoro-6-nitrophenyl) 2-sulfanylbutanoate
CID 88604718

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate?
The IUPAC name of ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate (CID 54064790) is ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate?
The canonical SMILES for ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate is CCOC(=O)CSc1c([N+](=O)[O-])ccc(F)c1Cl.
What is the InChIKey of ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate?
The InChIKey is MCEQAWWJJCCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO4S/c1-2-17-8(14)5-18-10-7(13(15)16)4-3-6(12)9(10)11/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate?
ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate has a molecular weight of 293.70 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 54064790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).