O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate

C16H13ClFNO4S — CID 139603749

IUPACO-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
SMILESCCOC(=S)c1cc(Oc2ccc(Cl)c(C)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClFNO4S/c1-3-22-16(24)11-8-10(4-6-13(11)19(20)21)23-14-7-5-12(17)9(2)15(14)18/h4-8H,3H2,1-2H3
InChIKeyLCJJYVKGZOAOFS-UHFFFAOYSA-N
MW369.80 g/mol
LogP5.20
Rot. Bonds5

About O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate

O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate (PubChem CID 139603749) has the molecular formula C16H13ClFNO4S and a molecular weight of 369.80 g/mol. Its IUPAC name is O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
PubChem CID139603749
Molecular FormulaC16H13ClFNO4S
Molecular Weight369.80 g/mol
Exact Mass369.02
IUPAC NameO-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
SMILESCCOC(=S)c1cc(Oc2ccc(Cl)c(C)c2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H13ClFNO4S/c1-3-22-16(24)11-8-10(4-6-13(11)19(20)21)23-14-7-5-12(17)9(2)15(14)18/h4-8H,3H2,1-2H3
InChIKeyLCJJYVKGZOAOFS-UHFFFAOYSA-N
XLogP5.20
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.80
LogP ≤ 55.20
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-butyl 5-(2,4-difluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate
CID 139603752
5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl chloride
CID 88738654
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
2-[5-(2-chloro-3,5,6-trifluoro-4-methylphenoxy)-2-nitrobenzoyl]oxyacetic acid
CID 90849693
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
octyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
CID 21486095
1-[5-(2,3-difluorophenoxy)-2-nitrophenyl]ethanone
CID 104613840
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
2-chloro-1-ethoxy-3-fluoro-4-nitrobenzene
CID 125116419

Frequently Asked Questions

What is the IUPAC name of O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The IUPAC name of O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate (CID 139603749) is O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate.
What is the SMILES notation for O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The canonical SMILES for O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate is CCOC(=S)c1cc(Oc2ccc(Cl)c(C)c2F)ccc1[N+](=O)[O-].
What is the InChIKey of O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
The InChIKey is LCJJYVKGZOAOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4S/c1-3-22-16(24)11-8-10(4-6-13(11)19(20)21)23-14-7-5-12(17)9(2)15(14)18/h4-8H,3H2,1-2H3.
What are the key properties of O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate?
O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate has a molecular weight of 369.80 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 5-(4-chloro-2-fluoro-3-methylphenoxy)-2-nitrobenzenecarbothioate is sourced from PubChem (CID 139603749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).