1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene

C8H5Cl2F3S — CID 121233972

IUPAC1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1C(Cl)Cl
InChIInChI=1S/C8H5Cl2F3S/c9-7(10)5-3-1-2-4-6(5)14-8(11,12)13/h1-4,7H
InChIKeyDFZMCENKZATVCA-UHFFFAOYSA-N
MW261.10 g/mol
LogP4.77
Rot. Bonds2

About 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene

1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene (PubChem CID 121233972) has the molecular formula C8H5Cl2F3S and a molecular weight of 261.10 g/mol. Its IUPAC name is 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene
PubChem CID121233972
Molecular FormulaC8H5Cl2F3S
Molecular Weight261.10 g/mol
Exact Mass259.94
IUPAC Name1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1ccccc1C(Cl)Cl
InChIInChI=1S/C8H5Cl2F3S/c9-7(10)5-3-1-2-4-6(5)14-8(11,12)13/h1-4,7H
InChIKeyDFZMCENKZATVCA-UHFFFAOYSA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
(1S)-2-fluoro-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171211767
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
2-(trifluoromethylsulfanyl)phenol
CID 10176507
(2S)-2-(methylamino)-2-[2-(trifluoromethylsulfanyl)phenyl]ethanol
CID 165353098
(S)-cyclobutyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine
CID 171231404
(1R)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 171211790
(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171231380
(R)-cyclohexyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine;hydrochloride
CID 171211805
(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171231397
2-(trifluoromethylsulfanyl)benzonitrile
CID 2777863
1-tert-butyl-2-(trifluoromethylsulfanyl)benzene
CID 58989932

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene (CID 121233972) is 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1ccccc1C(Cl)Cl.
What is the InChIKey of 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is DFZMCENKZATVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3S/c9-7(10)5-3-1-2-4-6(5)14-8(11,12)13/h1-4,7H.
What are the key properties of 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene?
1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 261.10 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 121233972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).