2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride

C8H3ClF3NO2S — CID 135378903

IUPAC2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
SMILESCc1c(F)c(F)c([N+](=O)[O-])c(C(=S)Cl)c1F
InChIInChI=1S/C8H3ClF3NO2S/c1-2-4(10)3(8(9)16)7(13(14)15)6(12)5(2)11/h1H3
InChIKeyJEJSJWSPWQZVGD-UHFFFAOYSA-N
MW269.63 g/mol
LogP3.23
Rot. Bonds2

About 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride

2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride (PubChem CID 135378903) has the molecular formula C8H3ClF3NO2S and a molecular weight of 269.63 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
PubChem CID135378903
Molecular FormulaC8H3ClF3NO2S
Molecular Weight269.63 g/mol
Exact Mass268.95
IUPAC Name2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride
SMILESCc1c(F)c(F)c([N+](=O)[O-])c(C(=S)Cl)c1F
InChIInChI=1S/C8H3ClF3NO2S/c1-2-4(10)3(8(9)16)7(13(14)15)6(12)5(2)11/h1H3
InChIKeyJEJSJWSPWQZVGD-UHFFFAOYSA-N
XLogP3.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.63
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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

1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
4-chloro-2,5-difluoro-3-methyl-6-nitrobenzoic acid
CID 139696643
2-chloro-3,4,6-trifluoro-5-methylbenzoyl chloride
CID 10776597
propyl (E)-3-hydroxy-2-(methyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 135706134
methyl 2-[(tert-butylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148550347
methyl 2-(cyclopentyliminomethyl)-3-oxo-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)propanoate
CID 91084855
ethyl 2-[(ethylhydrazinylidene)methyl]-3-hydroxy-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 148545897
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
ethyl 3-hydroxy-2-(prop-2-enyliminomethyl)-3-(2,4,5-trifluoro-3-methyl-6-nitrophenyl)prop-2-enoate
CID 173237734
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
1-ethoxy-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 91872104

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride?
The IUPAC name of 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride (CID 135378903) is 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride.
What is the SMILES notation for 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride?
The canonical SMILES for 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride is Cc1c(F)c(F)c([N+](=O)[O-])c(C(=S)Cl)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride?
The InChIKey is JEJSJWSPWQZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO2S/c1-2-4(10)3(8(9)16)7(13(14)15)6(12)5(2)11/h1H3.
What are the key properties of 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride?
2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride has a molecular weight of 269.63 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methyl-6-nitrobenzenecarbothioyl chloride is sourced from PubChem (CID 135378903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).