3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene

C14H10BrClF2OS — CID 166124494

IUPAC3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene
SMILESFC(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C14H10BrClF2OS/c15-10-6-7-11(19-14(17)18)13(12(10)16)20-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyOGHUVPJLXJYYMP-UHFFFAOYSA-N
MW379.65 g/mol
LogP6.00
Rot. Bonds5

About 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene

3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene (PubChem CID 166124494) has the molecular formula C14H10BrClF2OS and a molecular weight of 379.65 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene.

Molecular Properties

Compound Name3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene
PubChem CID166124494
Molecular FormulaC14H10BrClF2OS
Molecular Weight379.65 g/mol
Exact Mass377.93
IUPAC Name3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene
SMILESFC(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1
InChIInChI=1S/C14H10BrClF2OS/c15-10-6-7-11(19-14(17)18)13(12(10)16)20-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeyOGHUVPJLXJYYMP-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene?
The IUPAC name of 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene (CID 166124494) is 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene.
What is the SMILES notation for 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene?
The canonical SMILES for 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene is FC(F)Oc1ccc(Br)c(Cl)c1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene?
The InChIKey is OGHUVPJLXJYYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF2OS/c15-10-6-7-11(19-14(17)18)13(12(10)16)20-8-9-4-2-1-3-5-9/h1-7,14H,8H2.
What are the key properties of 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene?
3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene has a molecular weight of 379.65 g/mol, XLogP of 6.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-bromo-2-chloro-4-(difluoromethoxy)benzene is sourced from PubChem (CID 166124494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).