2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride

C17H13Br2ClN2O2S2 — CID 162197475

IUPAC2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride
SMILESBrc1ccc(SCc2ccccc2)nc1.O=S(=O)(Cl)c1ccc(Br)cn1
InChIInChI=1S/C12H10BrNS.C5H3BrClNO2S/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(8-3-4)11(7,9)10/h1-8H,9H2;1-3H
InChIKeyZRDHWKGUGMXGJC-UHFFFAOYSA-N
MW536.70 g/mol
LogP5.91
Rot. Bonds4

About 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride

2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride (PubChem CID 162197475) has the molecular formula C17H13Br2ClN2O2S2 and a molecular weight of 536.70 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride.

Molecular Properties

Compound Name2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride
PubChem CID162197475
Molecular FormulaC17H13Br2ClN2O2S2
Molecular Weight536.70 g/mol
Exact Mass533.85
IUPAC Name2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride
SMILESBrc1ccc(SCc2ccccc2)nc1.O=S(=O)(Cl)c1ccc(Br)cn1
InChIInChI=1S/C12H10BrNS.C5H3BrClNO2S/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(8-3-4)11(7,9)10/h1-8H,9H2;1-3H
InChIKeyZRDHWKGUGMXGJC-UHFFFAOYSA-N
XLogP5.91
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.70
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride?
The IUPAC name of 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride (CID 162197475) is 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride.
What is the SMILES notation for 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride?
The canonical SMILES for 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride is Brc1ccc(SCc2ccccc2)nc1.O=S(=O)(Cl)c1ccc(Br)cn1.
What is the InChIKey of 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride?
The InChIKey is ZRDHWKGUGMXGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNS.C5H3BrClNO2S/c13-11-6-7-12(14-8-11)15-9-10-4-2-1-3-5-10;6-4-1-2-5(8-3-4)11(7,9)10/h1-8H,9H2;1-3H.
What are the key properties of 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride?
2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride has a molecular weight of 536.70 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-bromopyridine;5-bromopyridine-2-sulfonyl chloride is sourced from PubChem (CID 162197475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).