2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol

C14H11Cl6NOS2 — CID 175295518

IUPAC2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol
SMILESNc1cc(C(Cl)(Cl)Cl)ccc1S.Oc1cc(C(Cl)(Cl)Cl)ccc1S
InChIInChI=1S/C7H6Cl3NS.C7H5Cl3OS/c2*8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2;1-3,11-12H
InChIKeyRZXABLUNSIQAGR-UHFFFAOYSA-N
MW486.10 g/mol
LogP6.89
Rot. Bonds

About 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol

2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol (PubChem CID 175295518) has the molecular formula C14H11Cl6NOS2 and a molecular weight of 486.10 g/mol. Its IUPAC name is 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol.

Molecular Properties

Compound Name2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol
PubChem CID175295518
Molecular FormulaC14H11Cl6NOS2
Molecular Weight486.10 g/mol
Exact Mass482.84
IUPAC Name2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol
SMILESNc1cc(C(Cl)(Cl)Cl)ccc1S.Oc1cc(C(Cl)(Cl)Cl)ccc1S
InChIInChI=1S/C7H6Cl3NS.C7H5Cl3OS/c2*8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2;1-3,11-12H
InChIKeyRZXABLUNSIQAGR-UHFFFAOYSA-N
XLogP6.89
TPSA46.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.10
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol?
The IUPAC name of 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol (CID 175295518) is 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol.
What is the SMILES notation for 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol?
The canonical SMILES for 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol is Nc1cc(C(Cl)(Cl)Cl)ccc1S.Oc1cc(C(Cl)(Cl)Cl)ccc1S.
What is the InChIKey of 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol?
The InChIKey is RZXABLUNSIQAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl3NS.C7H5Cl3OS/c2*8-7(9,10)4-1-2-6(12)5(11)3-4/h1-3,12H,11H2;1-3,11-12H.
What are the key properties of 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol?
2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol has a molecular weight of 486.10 g/mol, XLogP of 6.89, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(trichloromethyl)benzenethiol;2-sulfanyl-5-(trichloromethyl)phenol is sourced from PubChem (CID 175295518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).