1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene

C9H5Br2ClF4OS — CID 164578578

IUPAC1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene
SMILESCSc1c(OC(F)(F)C(F)(F)Br)ccc(Br)c1Cl
InChIInChI=1S/C9H5Br2ClF4OS/c1-18-7-5(3-2-4(10)6(7)12)17-9(15,16)8(11,13)14/h2-3H,1H3
InChIKeyBUGWSSMYWIBPSY-UHFFFAOYSA-N
MW432.46 g/mol
LogP5.78
Rot. Bonds4

About 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene

1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene (PubChem CID 164578578) has the molecular formula C9H5Br2ClF4OS and a molecular weight of 432.46 g/mol. Its IUPAC name is 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene.

Molecular Properties

Compound Name1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene
PubChem CID164578578
Molecular FormulaC9H5Br2ClF4OS
Molecular Weight432.46 g/mol
Exact Mass429.81
IUPAC Name1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene
SMILESCSc1c(OC(F)(F)C(F)(F)Br)ccc(Br)c1Cl
InChIInChI=1S/C9H5Br2ClF4OS/c1-18-7-5(3-2-4(10)6(7)12)17-9(15,16)8(11,13)14/h2-3H,1H3
InChIKeyBUGWSSMYWIBPSY-UHFFFAOYSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.46
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene?
The IUPAC name of 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene (CID 164578578) is 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene.
What is the SMILES notation for 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene?
The canonical SMILES for 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene is CSc1c(OC(F)(F)C(F)(F)Br)ccc(Br)c1Cl.
What is the InChIKey of 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene?
The InChIKey is BUGWSSMYWIBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2ClF4OS/c1-18-7-5(3-2-4(10)6(7)12)17-9(15,16)8(11,13)14/h2-3H,1H3.
What are the key properties of 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene?
1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene has a molecular weight of 432.46 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene is sourced from PubChem (CID 164578578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).