3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride

C12H11BrClNS — CID 13058740

IUPAC3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESBrc1ccc(SCc2cccnc2)cc1.Cl
InChIInChI=1S/C12H10BrNS.ClH/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10;/h1-8H,9H2;1H
InChIKeyPOQSGNHTFQDMOW-UHFFFAOYSA-N
MW316.65 g/mol
LogP4.56
Rot. Bonds3

About 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride

3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride (PubChem CID 13058740) has the molecular formula C12H11BrClNS and a molecular weight of 316.65 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride
PubChem CID13058740
Molecular FormulaC12H11BrClNS
Molecular Weight316.65 g/mol
Exact Mass314.95
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride
SMILESBrc1ccc(SCc2cccnc2)cc1.Cl
InChIInChI=1S/C12H10BrNS.ClH/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10;/h1-8H,9H2;1H
InChIKeyPOQSGNHTFQDMOW-UHFFFAOYSA-N
XLogP4.56
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.65
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride (CID 13058740) is 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride is Brc1ccc(SCc2cccnc2)cc1.Cl.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride?
The InChIKey is POQSGNHTFQDMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNS.ClH/c13-11-3-5-12(6-4-11)15-9-10-2-1-7-14-8-10;/h1-8H,9H2;1H.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride?
3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride has a molecular weight of 316.65 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]pyridine;hydrochloride is sourced from PubChem (CID 13058740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).