2-amino-5-chloro-4-(trifluoromethyl)benzenethiol

C7H5ClF3NS — CID 82548296

IUPAC2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
SMILESNc1cc(C(F)(F)F)c(Cl)cc1S
InChIInChI=1S/C7H5ClF3NS/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2,13H,12H2
InChIKeyVHRAPEOLFGTVMS-UHFFFAOYSA-N
MW227.64 g/mol
LogP3.23
Rot. Bonds

About 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol

2-amino-5-chloro-4-(trifluoromethyl)benzenethiol (PubChem CID 82548296) has the molecular formula C7H5ClF3NS and a molecular weight of 227.64 g/mol. Its IUPAC name is 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
PubChem CID82548296
Molecular FormulaC7H5ClF3NS
Molecular Weight227.64 g/mol
Exact Mass226.98
IUPAC Name2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
SMILESNc1cc(C(F)(F)F)c(Cl)cc1S
InChIInChI=1S/C7H5ClF3NS/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2,13H,12H2
InChIKeyVHRAPEOLFGTVMS-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4,5-bis(trifluoromethyl)aniline
CID 118812765
2,4-dichloro-5-(trifluoromethyl)benzenethiol
CID 121234788
2-amino-5-chloro-4-(trifluoromethyl)benzaldehyde
CID 119009707
1,3-benzodioxole-5,6-diamine;4-chloro-5-(trifluoromethyl)benzene-1,2-diamine
CID 157094804
2-chloro-4-(difluoromethyl)-5-(trifluoromethyl)aniline
CID 118993786
2-chloro-4-(chloromethyl)-5-(trifluoromethyl)aniline
CID 131011851
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
CID 19906352
[2,4-dichloro-5-(trifluoromethyl)phenyl]methanamine
CID 171014545
4-amino-2-chloro-5-(trifluoromethyl)phenol
CID 131210150
5-bromo-2-chloro-4-(trifluoromethyl)aniline
CID 121227632
[4-chloro-2,5-bis(trifluoromethyl)phenyl]hydrazine
CID 156702121

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol (CID 82548296) is 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol is Nc1cc(C(F)(F)F)c(Cl)cc1S.
What is the InChIKey of 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol?
The InChIKey is VHRAPEOLFGTVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NS/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2,13H,12H2.
What are the key properties of 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol?
2-amino-5-chloro-4-(trifluoromethyl)benzenethiol has a molecular weight of 227.64 g/mol, XLogP of 3.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 82548296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).