4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol

C7H5ClF3NOS — CID 118850976

IUPAC4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
SMILESNc1ccc(S)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C7H5ClF3NOS/c8-5-4(14)2-1-3(12)6(5)13-7(9,10)11/h1-2,14H,12H2
InChIKeyMCQJFDIFVWMOHN-UHFFFAOYSA-N
MW243.64 g/mol
LogP3.11
Rot. Bonds1

About 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol

4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol (PubChem CID 118850976) has the molecular formula C7H5ClF3NOS and a molecular weight of 243.64 g/mol. Its IUPAC name is 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
PubChem CID118850976
Molecular FormulaC7H5ClF3NOS
Molecular Weight243.64 g/mol
Exact Mass242.97
IUPAC Name4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol
SMILESNc1ccc(S)c(Cl)c1OC(F)(F)F
InChIInChI=1S/C7H5ClF3NOS/c8-5-4(14)2-1-3(12)6(5)13-7(9,10)11/h1-2,14H,12H2
InChIKeyMCQJFDIFVWMOHN-UHFFFAOYSA-N
XLogP3.11
TPSA35.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.64
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(chloromethyl)-3-(trifluoromethoxy)aniline
CID 131324862
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
4-fluoro-3-(trifluoromethoxy)benzene-1,2-diamine
CID 99770322
3-amino-6-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287442
6-amino-2-chloro-3-(trifluoromethyl)benzenethiol
CID 19906352
6-amino-3-chloro-2-(trifluoromethoxy)benzamide
CID 131280730
4-chloro-6-methyl-5-(trifluoromethoxy)pyridin-3-amine
CID 131119063
[3-amino-6-fluoro-2-(trifluoromethoxy)phenyl]methanol
CID 131261843
2-bromo-4-fluoro-3-(trifluoromethoxy)aniline
CID 119010333
4-amino-2-chloro-3-(methyliminomethyl)benzenethiol
CID 167307481
3-chloro-5-fluoro-2-(trifluoromethoxy)aniline
CID 130792876
3-bromo-2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)aniline
CID 134625251

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol?
The IUPAC name of 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol (CID 118850976) is 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol is Nc1ccc(S)c(Cl)c1OC(F)(F)F.
What is the InChIKey of 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol?
The InChIKey is MCQJFDIFVWMOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF3NOS/c8-5-4(14)2-1-3(12)6(5)13-7(9,10)11/h1-2,14H,12H2.
What are the key properties of 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol?
4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol has a molecular weight of 243.64 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-chloro-3-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 118850976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).