5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole

C10H11BrN4OS — CID 2479175

IUPAC5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCCOc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-7-6-16-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyGVLXEJNOPHLJOB-UHFFFAOYSA-N
MW315.20 g/mol
LogP2.14
Rot. Bonds5

About 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole

5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole (PubChem CID 2479175) has the molecular formula C10H11BrN4OS and a molecular weight of 315.20 g/mol. Its IUPAC name is 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole.

Molecular Properties

Compound Name5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole
PubChem CID2479175
Molecular FormulaC10H11BrN4OS
Molecular Weight315.20 g/mol
Exact Mass313.98
IUPAC Name5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole
SMILESCn1nnnc1SCCOc1ccc(Br)cc1
InChIInChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-7-6-16-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3
InChIKeyGVLXEJNOPHLJOB-UHFFFAOYSA-N
XLogP2.14
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole?
The IUPAC name of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole (CID 2479175) is 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole.
What is the SMILES notation for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole?
The canonical SMILES for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole is Cn1nnnc1SCCOc1ccc(Br)cc1.
What is the InChIKey of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole?
The InChIKey is GVLXEJNOPHLJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN4OS/c1-15-10(12-13-14-15)17-7-6-16-9-4-2-8(11)3-5-9/h2-5H,6-7H2,1H3.
What are the key properties of 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole?
5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole has a molecular weight of 315.20 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-bromophenoxy)ethylsulfanyl]-1-methyltetrazole is sourced from PubChem (CID 2479175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).