1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol

C9H9BrCl2OS — CID 164892735

IUPAC1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol
SMILESCSc1cccc(Br)c1C(O)C(Cl)Cl
InChIInChI=1S/C9H9BrCl2OS/c1-14-6-4-2-3-5(10)7(6)8(13)9(11)12/h2-4,8-9,13H,1H3
InChIKeyXLHUGDIYHOFFTN-UHFFFAOYSA-N
MW316.05 g/mol
LogP4.01
Rot. Bonds3

About 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol

1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol (PubChem CID 164892735) has the molecular formula C9H9BrCl2OS and a molecular weight of 316.05 g/mol. Its IUPAC name is 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol.

Molecular Properties

Compound Name1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol
PubChem CID164892735
Molecular FormulaC9H9BrCl2OS
Molecular Weight316.05 g/mol
Exact Mass313.89
IUPAC Name1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol
SMILESCSc1cccc(Br)c1C(O)C(Cl)Cl
InChIInChI=1S/C9H9BrCl2OS/c1-14-6-4-2-3-5(10)7(6)8(13)9(11)12/h2-4,8-9,13H,1H3
InChIKeyXLHUGDIYHOFFTN-UHFFFAOYSA-N
XLogP4.01
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.05
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117470273
1-(6-bromo-2-fluoro-3-methylphenyl)-2,2-dichloroethanol
CID 164892359
ethyl 2-(2-bromo-6-methylsulfanylphenyl)-2-hydroxyacetate
CID 117490533
2-(2-bromo-6-methylsulfanylphenyl)propan-1-amine
CID 117404152
1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
CID 164892436
1-(2,6-dibromophenyl)ethanol
CID 117104086
1-bromo-2-iodo-3-methylsulfanylbenzene
CID 91881110
2,2-dichloro-1-(3-methylsulfanylphenyl)ethanol
CID 164892104
1-bromo-2-methoxy-3-methylsulfanylbenzene
CID 91880733
1-chloro-1-(2-hydroxy-6-methylsulfanylphenyl)propan-2-one
CID 130777829
1-(2-bromo-6-fluorophenyl)-2,2-difluoroethanol
CID 130062648
(2-bromo-6-methylsulfanylphenyl)hydrazine
CID 131212984

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol?
The IUPAC name of 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol (CID 164892735) is 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol.
What is the SMILES notation for 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol?
The canonical SMILES for 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol is CSc1cccc(Br)c1C(O)C(Cl)Cl.
What is the InChIKey of 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol?
The InChIKey is XLHUGDIYHOFFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2OS/c1-14-6-4-2-3-5(10)7(6)8(13)9(11)12/h2-4,8-9,13H,1H3.
What are the key properties of 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol?
1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol has a molecular weight of 316.05 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-6-methylsulfanylphenyl)-2,2-dichloroethanol is sourced from PubChem (CID 164892735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).