6-amino-2-chloro-3-(trifluoromethyl)benzenethiol

C7H5ClF3NS — CID 19906352

IUPAC6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
SMILESNc1ccc(C(F)(F)F)c(Cl)c1S
InChIInChI=1S/C7H5ClF3NS/c8-5-3(7(9,10)11)1-2-4(12)6(5)13/h1-2,13H,12H2
InChIKeyJXWYNFSKHZIAFW-UHFFFAOYSA-N
MW227.64 g/mol
LogP3.23
Rot. Bonds

About 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol

6-amino-2-chloro-3-(trifluoromethyl)benzenethiol (PubChem CID 19906352) has the molecular formula C7H5ClF3NS and a molecular weight of 227.64 g/mol. Its IUPAC name is 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
PubChem CID19906352
Molecular FormulaC7H5ClF3NS
Molecular Weight227.64 g/mol
Exact Mass226.98
IUPAC Name6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
SMILESNc1ccc(C(F)(F)F)c(Cl)c1S
InChIInChI=1S/C7H5ClF3NS/c8-5-3(7(9,10)11)1-2-4(12)6(5)13/h1-2,13H,12H2
InChIKeyJXWYNFSKHZIAFW-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

3-chloro-2,4-bis(trifluoromethyl)aniline
CID 118991382
3-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 130849089
2-chloro-3-methyl-4-(trifluoromethyl)aniline
CID 118991011
2-chloro-6-fluoro-3-(trifluoromethyl)aniline
CID 54099645
6-bromo-2-chloro-3-(trifluoromethyl)aniline
CID 129201873
2,3-dichloro-6-(trifluoromethyl)aniline
CID 21257594
2-[6-amino-2-chloro-3-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 134655848
3-amino-2-nitro-6-(trifluoromethyl)benzenethiol
CID 70181204
4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
CID 118850976
2,3-difluoro-4-(trifluoromethyl)aniline
CID 2735902
2-amino-5-chloro-4-(trifluoromethyl)benzenethiol
CID 82548296
2-chloro-6-fluoro-3-(trifluoromethyl)phenol
CID 59010056

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol?
The IUPAC name of 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol (CID 19906352) is 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol?
The canonical SMILES for 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol is Nc1ccc(C(F)(F)F)c(Cl)c1S.
What is the InChIKey of 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol?
The InChIKey is JXWYNFSKHZIAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NS/c8-5-3(7(9,10)11)1-2-4(12)6(5)13/h1-2,13H,12H2.
What are the key properties of 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol?
6-amino-2-chloro-3-(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 6-amino-2-chloro-3-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 19906352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).