4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol

C19H15BrCl2O2S — CID 161063142

IUPAC4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol
SMILESOc1ccc(Br)cc1Cl.Oc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClOS.C6H4BrClO/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-4-1-2-6(9)5(8)3-4/h1-8,15H,9H2;1-3,9H
InChIKeyUDQUXTLDUNJSSD-UHFFFAOYSA-N
MW458.20 g/mol
LogP7.15
Rot. Bonds3

About 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol

4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol (PubChem CID 161063142) has the molecular formula C19H15BrCl2O2S and a molecular weight of 458.20 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol.

Molecular Properties

Compound Name4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol
PubChem CID161063142
Molecular FormulaC19H15BrCl2O2S
Molecular Weight458.20 g/mol
Exact Mass455.94
IUPAC Name4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol
SMILESOc1ccc(Br)cc1Cl.Oc1ccc(SCc2ccccc2)cc1Cl
InChIInChI=1S/C13H11ClOS.C6H4BrClO/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-4-1-2-6(9)5(8)3-4/h1-8,15H,9H2;1-3,9H
InChIKeyUDQUXTLDUNJSSD-UHFFFAOYSA-N
XLogP7.15
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.20
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol?
The IUPAC name of 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol (CID 161063142) is 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol.
What is the SMILES notation for 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol?
The canonical SMILES for 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol is Oc1ccc(Br)cc1Cl.Oc1ccc(SCc2ccccc2)cc1Cl.
What is the InChIKey of 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol?
The InChIKey is UDQUXTLDUNJSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClOS.C6H4BrClO/c14-12-8-11(6-7-13(12)15)16-9-10-4-2-1-3-5-10;7-4-1-2-6(9)5(8)3-4/h1-8,15H,9H2;1-3,9H.
What are the key properties of 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol?
4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol has a molecular weight of 458.20 g/mol, XLogP of 7.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-chlorophenol;4-bromo-2-chlorophenol is sourced from PubChem (CID 161063142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).