3-bromo-5-(difluoromethoxy)benzenethiol

C7H5BrF2OS — CID 121227931

IUPAC3-bromo-5-(difluoromethoxy)benzenethiol
SMILESFC(F)Oc1cc(S)cc(Br)c1
InChIInChI=1S/C7H5BrF2OS/c8-4-1-5(11-7(9)10)3-6(12)2-4/h1-3,7,12H
InChIKeyQEQGAKBWJWPZOQ-UHFFFAOYSA-N
MW255.08 g/mol
LogP3.34
Rot. Bonds2

About 3-bromo-5-(difluoromethoxy)benzenethiol

3-bromo-5-(difluoromethoxy)benzenethiol (PubChem CID 121227931) has the molecular formula C7H5BrF2OS and a molecular weight of 255.08 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethoxy)benzenethiol.

Molecular Properties

Compound Name3-bromo-5-(difluoromethoxy)benzenethiol
PubChem CID121227931
Molecular FormulaC7H5BrF2OS
Molecular Weight255.08 g/mol
Exact Mass253.92
IUPAC Name3-bromo-5-(difluoromethoxy)benzenethiol
SMILESFC(F)Oc1cc(S)cc(Br)c1
InChIInChI=1S/C7H5BrF2OS/c8-4-1-5(11-7(9)10)3-6(12)2-4/h1-3,7,12H
InChIKeyQEQGAKBWJWPZOQ-UHFFFAOYSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.08
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(difluoromethoxy)-5-(trifluoromethyl)benzene
CID 75365408
1-bromo-3-tert-butyl-5-(difluoromethoxy)benzene
CID 164739424
1-bromo-3-(difluoromethoxy)-5-methylsulfanylbenzene
CID 121227926
N-[3-bromo-5-(difluoromethoxy)phenyl]formamide
CID 168653986
2-bromo-5-(difluoromethoxy)benzenethiol
CID 119002575
2-bromo-1,3-dichloro-5-(difluoromethoxy)benzene
CID 171032891
[3-bromo-5-(difluoromethoxy)phenyl]thiourea
CID 169357367
2-bromo-1-[3-bromo-5-(difluoromethoxy)phenyl]propan-1-one
CID 118832442
1,3-dibromo-5-propan-2-yloxybenzene
CID 50998234
1,2,5-tribromo-3-(difluoromethoxy)benzene
CID 118826351
2,7-bis(difluoromethoxy)naphthalene
CID 119024038
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(difluoromethoxy)benzenethiol?
The IUPAC name of 3-bromo-5-(difluoromethoxy)benzenethiol (CID 121227931) is 3-bromo-5-(difluoromethoxy)benzenethiol.
What is the SMILES notation for 3-bromo-5-(difluoromethoxy)benzenethiol?
The canonical SMILES for 3-bromo-5-(difluoromethoxy)benzenethiol is FC(F)Oc1cc(S)cc(Br)c1.
What is the InChIKey of 3-bromo-5-(difluoromethoxy)benzenethiol?
The InChIKey is QEQGAKBWJWPZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrF2OS/c8-4-1-5(11-7(9)10)3-6(12)2-4/h1-3,7,12H.
What are the key properties of 3-bromo-5-(difluoromethoxy)benzenethiol?
3-bromo-5-(difluoromethoxy)benzenethiol has a molecular weight of 255.08 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(difluoromethoxy)benzenethiol is sourced from PubChem (CID 121227931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).