3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine

C12H9Br2NS — CID 115609057

IUPAC3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
SMILESBrc1cncc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C12H9Br2NS/c13-10-2-1-3-12(5-10)16-8-9-4-11(14)7-15-6-9/h1-7H,8H2
InChIKeyGWXKEFCNSOSQHB-UHFFFAOYSA-N
MW359.09 g/mol
LogP4.90
Rot. Bonds3

About 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine

3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine (PubChem CID 115609057) has the molecular formula C12H9Br2NS and a molecular weight of 359.09 g/mol. Its IUPAC name is 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine.

Molecular Properties

Compound Name3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
PubChem CID115609057
Molecular FormulaC12H9Br2NS
Molecular Weight359.09 g/mol
Exact Mass356.88
IUPAC Name3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
SMILESBrc1cncc(CSc2cccc(Br)c2)c1
InChIInChI=1S/C12H9Br2NS/c13-10-2-1-3-12(5-10)16-8-9-4-11(14)7-15-6-9/h1-7H,8H2
InChIKeyGWXKEFCNSOSQHB-UHFFFAOYSA-N
XLogP4.90
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.09
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
1-(3-bromophenyl)sulfanyl-3-(5-bromo-3-pyridinyl)propan-2-amine
CID 104802808
N-[[3-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 104811507
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
3-benzylsulfanyl-5-bromopyridine
CID 71076689
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
4-[(3-bromophenyl)sulfanylmethyl]aniline
CID 62805320
[4-[(3-bromophenyl)sulfanylmethyl]phenyl]-trimethylsilane
CID 103438773
3-bromo-5-[(2-methylphenyl)sulfanylmethyl]pyridine
CID 115590101
3-bromo-5-(pyridin-2-ylsulfanylmethyl)pyridine
CID 115580538
2-[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]acetic acid
CID 113454056
5-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluorobenzoic acid
CID 113454064

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine?
The IUPAC name of 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine (CID 115609057) is 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine.
What is the SMILES notation for 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine?
The canonical SMILES for 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine is Brc1cncc(CSc2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine?
The InChIKey is GWXKEFCNSOSQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2NS/c13-10-2-1-3-12(5-10)16-8-9-4-11(14)7-15-6-9/h1-7H,8H2.
What are the key properties of 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine?
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine has a molecular weight of 359.09 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine is sourced from PubChem (CID 115609057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).