5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine

C14H14BrNS — CID 104809988

IUPAC5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
SMILESCc1cccc(CSCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H14BrNS/c1-11-3-2-4-12(7-11)9-17-10-14-6-5-13(15)8-16-14/h2-8H,9-10H2,1H3
InChIKeyRJKNQNRRPUMTQG-UHFFFAOYSA-N
MW308.24 g/mol
LogP4.59
Rot. Bonds4

About 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine

5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine (PubChem CID 104809988) has the molecular formula C14H14BrNS and a molecular weight of 308.24 g/mol. Its IUPAC name is 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine.

Molecular Properties

Compound Name5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
PubChem CID104809988
Molecular FormulaC14H14BrNS
Molecular Weight308.24 g/mol
Exact Mass307.00
IUPAC Name5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
SMILESCc1cccc(CSCc2ccc(Br)cn2)c1
InChIInChI=1S/C14H14BrNS/c1-11-3-2-4-12(7-11)9-17-10-14-6-5-13(15)8-16-14/h2-8H,9-10H2,1H3
InChIKeyRJKNQNRRPUMTQG-UHFFFAOYSA-N
XLogP4.59
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2-pyridinyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 104810370
[5-[(3-methylphenyl)methylsulfanylmethyl]pyrazin-2-yl]hydrazine
CID 103062082
5-[(3-methylphenyl)methylsulfanylmethyl]pyridin-2-amine
CID 62766078
2-[(5-bromo-2-pyridinyl)methyl]-N-methyl-3-(3-methylphenyl)propan-1-amine
CID 104810501
5-methyl-3-[(3-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78848426
[1-(5-bromo-2-pyridinyl)-4-(3-methylphenyl)butan-2-yl]hydrazine
CID 105334652
2-chloro-5-[(3-methylphenyl)methylsulfanylmethyl]-1,3-thiazole
CID 79770670
(1R)-N-[(5-bromo-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364243
2-chloro-3-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 62770937
1-bromo-4-[(3-methylphenyl)methyl]benzene
CID 67156138
1-(3,5-dibromo-2-pyridinyl)-2-(3-methylphenyl)ethanone
CID 113398297
trifluoro-[(3-methylphenyl)methylsulfanylmethyl]boranuide
CID 63703401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The IUPAC name of 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine (CID 104809988) is 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine.
What is the SMILES notation for 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The canonical SMILES for 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine is Cc1cccc(CSCc2ccc(Br)cn2)c1.
What is the InChIKey of 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
The InChIKey is RJKNQNRRPUMTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNS/c1-11-3-2-4-12(7-11)9-17-10-14-6-5-13(15)8-16-14/h2-8H,9-10H2,1H3.
What are the key properties of 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine?
5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine has a molecular weight of 308.24 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine is sourced from PubChem (CID 104809988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).