2,3-dichloro-4-(trifluoromethyl)benzenethiol

C7H3Cl2F3S — CID 11536091

IUPAC2,3-dichloro-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl2F3S/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2,13H
InChIKeyNMBLXGAZEJBMKA-UHFFFAOYSA-N
MW247.07 g/mol
LogP4.30
Rot. Bonds

About 2,3-dichloro-4-(trifluoromethyl)benzenethiol

2,3-dichloro-4-(trifluoromethyl)benzenethiol (PubChem CID 11536091) has the molecular formula C7H3Cl2F3S and a molecular weight of 247.07 g/mol. Its IUPAC name is 2,3-dichloro-4-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2,3-dichloro-4-(trifluoromethyl)benzenethiol
PubChem CID11536091
Molecular FormulaC7H3Cl2F3S
Molecular Weight247.07 g/mol
Exact Mass245.93
IUPAC Name2,3-dichloro-4-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1ccc(S)c(Cl)c1Cl
InChIInChI=1S/C7H3Cl2F3S/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2,13H
InChIKeyNMBLXGAZEJBMKA-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-(trifluoromethyl)benzenethiol?
The IUPAC name of 2,3-dichloro-4-(trifluoromethyl)benzenethiol (CID 11536091) is 2,3-dichloro-4-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2,3-dichloro-4-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2,3-dichloro-4-(trifluoromethyl)benzenethiol is FC(F)(F)c1ccc(S)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-(trifluoromethyl)benzenethiol?
The InChIKey is NMBLXGAZEJBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3Cl2F3S/c8-5-3(7(10,11)12)1-2-4(13)6(5)9/h1-2,13H.
What are the key properties of 2,3-dichloro-4-(trifluoromethyl)benzenethiol?
2,3-dichloro-4-(trifluoromethyl)benzenethiol has a molecular weight of 247.07 g/mol, XLogP of 4.30, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 11536091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).