3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol

C7H3ClF3NO2S — CID 171007443

IUPAC3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
SMILESO=[N+]([O-])c1c(S)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H3ClF3NO2S/c8-4-1-3(7(9,10)11)2-5(15)6(4)12(13)14/h1-2,15H
InChIKeyBORFDGLNZBHRGL-UHFFFAOYSA-N
MW257.62 g/mol
LogP3.56
Rot. Bonds1

About 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol

3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol (PubChem CID 171007443) has the molecular formula C7H3ClF3NO2S and a molecular weight of 257.62 g/mol. Its IUPAC name is 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
PubChem CID171007443
Molecular FormulaC7H3ClF3NO2S
Molecular Weight257.62 g/mol
Exact Mass256.95
IUPAC Name3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
SMILESO=[N+]([O-])c1c(S)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C7H3ClF3NO2S/c8-4-1-3(7(9,10)11)2-5(15)6(4)12(13)14/h1-2,15H
InChIKeyBORFDGLNZBHRGL-UHFFFAOYSA-N
XLogP3.56
TPSA43.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
2-nitro-5-(trifluoromethyl)pyridine-3-thiol
CID 130982298
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
1,3,5-trichloro-2-[3-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134630365
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
1,5-dichloro-2-nitro-3-(trifluoromethoxy)benzene
CID 118852875
1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 4077912
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol?
The IUPAC name of 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol (CID 171007443) is 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol?
The canonical SMILES for 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol is O=[N+]([O-])c1c(S)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol?
The InChIKey is BORFDGLNZBHRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF3NO2S/c8-4-1-3(7(9,10)11)2-5(15)6(4)12(13)14/h1-2,15H.
What are the key properties of 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol?
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol has a molecular weight of 257.62 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 171007443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).