5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane

C16H18BrF2NS — CID 144706546

IUPAC5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane
SMILESCCC.FC(F)c1ncc(SCc2ccccc2)cc1Br
InChIInChI=1S/C13H10BrF2NS.C3H8/c14-11-6-10(7-17-12(11)13(15)16)18-8-9-4-2-1-3-5-9;1-3-2/h1-7,13H,8H2;3H2,1-2H3
InChIKeyZXSSPXTVTQKJNM-UHFFFAOYSA-N
MW374.29 g/mol
LogP6.49
Rot. Bonds4

About 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane

5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane (PubChem CID 144706546) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane.

Molecular Properties

Compound Name5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane
PubChem CID144706546
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane
SMILESCCC.FC(F)c1ncc(SCc2ccccc2)cc1Br
InChIInChI=1S/C13H10BrF2NS.C3H8/c14-11-6-10(7-17-12(11)13(15)16)18-8-9-4-2-1-3-5-9;1-3-2/h1-7,13H,8H2;3H2,1-2H3
InChIKeyZXSSPXTVTQKJNM-UHFFFAOYSA-N
XLogP6.49
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane?
The IUPAC name of 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane (CID 144706546) is 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane.
What is the SMILES notation for 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane?
The canonical SMILES for 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane is CCC.FC(F)c1ncc(SCc2ccccc2)cc1Br.
What is the InChIKey of 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane?
The InChIKey is ZXSSPXTVTQKJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF2NS.C3H8/c14-11-6-10(7-17-12(11)13(15)16)18-8-9-4-2-1-3-5-9;1-3-2/h1-7,13H,8H2;3H2,1-2H3.
What are the key properties of 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane?
5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane has a molecular weight of 374.29 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-3-bromo-2-(difluoromethyl)pyridine;propane is sourced from PubChem (CID 144706546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).