5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine

C11H16BrNS — CID 103931443

IUPAC5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
SMILESCC(C)CCSCc1ccc(Br)cn1
InChIInChI=1S/C11H16BrNS/c1-9(2)5-6-14-8-11-4-3-10(12)7-13-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXIALCTLOZSAISZ-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.12
Rot. Bonds5

About 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine

5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine (PubChem CID 103931443) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
PubChem CID103931443
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine
SMILESCC(C)CCSCc1ccc(Br)cn1
InChIInChI=1S/C11H16BrNS/c1-9(2)5-6-14-8-11-4-3-10(12)7-13-11/h3-4,7,9H,5-6,8H2,1-2H3
InChIKeyXIALCTLOZSAISZ-UHFFFAOYSA-N
XLogP4.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590
4-(5-bromo-2-pyridinyl)-3-methylbutan-1-ol
CID 174649547
[5-(3-methylbutylsulfanylmethyl)pyrazin-2-yl]hydrazine
CID 107756789
5-bromo-2-(3-chloro-2-methylpropyl)pyridine
CID 104813254
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]ethanol
CID 104811538
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
5-bromo-2-[(3-methylphenyl)methylsulfanylmethyl]pyridine
CID 104809988
3-(5-bromo-2-pyridinyl)-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 104810436
2-(3-methylbutylsulfanylmethyl)pyridin-4-amine
CID 107756692
1,4-bis(3-methylbutylsulfanylmethyl)benzene
CID 10686441
ethyl 2-amino-3-[(5-bromo-2-pyridinyl)methylsulfanyl]propanoate
CID 104797580
5-bromo-N,N-bis(2-methylpropyl)pyridin-2-amine
CID 63463815

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine?
The IUPAC name of 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine (CID 103931443) is 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine.
What is the SMILES notation for 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine?
The canonical SMILES for 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine is CC(C)CCSCc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine?
The InChIKey is XIALCTLOZSAISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-9(2)5-6-14-8-11-4-3-10(12)7-13-11/h3-4,7,9H,5-6,8H2,1-2H3.
What are the key properties of 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine?
5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine has a molecular weight of 274.23 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutylsulfanylmethyl)pyridine is sourced from PubChem (CID 103931443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).