1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene

C9H6BrClF4OS — CID 164578579

IUPAC1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCSc1c(OC(F)(F)C(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H6BrClF4OS/c1-17-7-5(3-2-4(10)6(7)11)16-9(14,15)8(12)13/h2-3,8H,1H3
InChIKeyHGRJGTPBWLCDTR-UHFFFAOYSA-N
MW353.56 g/mol
LogP5.06
Rot. Bonds4

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

1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene (PubChem CID 164578579) has the molecular formula C9H6BrClF4OS and a molecular weight of 353.56 g/mol. Its IUPAC name is 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene.

Molecular Properties

Compound Name1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
PubChem CID164578579
Molecular FormulaC9H6BrClF4OS
Molecular Weight353.56 g/mol
Exact Mass351.89
IUPAC Name1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
SMILESCSc1c(OC(F)(F)C(F)F)ccc(Br)c1Cl
InChIInChI=1S/C9H6BrClF4OS/c1-17-7-5(3-2-4(10)6(7)11)16-9(14,15)8(12)13/h2-3,8H,1H3
InChIKeyHGRJGTPBWLCDTR-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.56
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Bromo-2-chloro-6-methoxyphenyl) thiohypofluorite
CID 88205362
2-Bromo-3-chloro-1-(3-chloro-5-fluorophenoxy)-4-(trifluoromethylsulfanyl)benzene
CID 138638123
1-Bromo-2-chloro-4-(1,1-difluoroethoxy)-3-methylsulfanylbenzene
CID 156365912
1-Bromo-2-chloro-4-(difluoromethoxy)-3-methylsulfanylbenzene
CID 156366067
1-Bromo-2-chloro-3-methylsulfanyl-4-(2,2,2-trifluoroethoxy)benzene
CID 164578570
1-Bromo-4-(2-bromo-1,1,2,2-tetrafluoroethoxy)-2-chloro-3-methylsulfanylbenzene
CID 164578578
(3-Bromo-2-chloro-6-(trifluoromethoxy)phenyl)(methyl)sulfane
CID 164578580
3-Benzylsulfanyl-1-bromo-2-chloro-4-(trifluoromethoxy)benzene
CID 166124488
3-Benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene
CID 166124494
(3-Bromo-2-fluoro-6-(trifluoromethoxy)phenyl)(methyl)sulfane
CID 171033270
O-(4-bromo-3-chloro-2-methylsulfanylphenyl) ethanethioate
CID 166505061
O-(4-bromo-3-chloro-2-methylsulfanylphenyl) chloromethanethioate
CID 166505099

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The IUPAC name of 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene (CID 164578579) is 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene.
What is the SMILES notation for 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The canonical SMILES for 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene is CSc1c(OC(F)(F)C(F)F)ccc(Br)c1Cl.
What is the InChIKey of 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene?
The InChIKey is HGRJGTPBWLCDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClF4OS/c1-17-7-5(3-2-4(10)6(7)11)16-9(14,15)8(12)13/h2-3,8H,1H3.
What are the key properties of 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene?
1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene has a molecular weight of 353.56 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-3-methylsulfanyl-4-(1,1,2,2-tetrafluoroethoxy)benzene is sourced from PubChem (CID 164578579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).