5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole

C6H9ClN4S — CID 77051451

IUPAC5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole
SMILESCn1nnnc1SCC=CCCl
InChIInChI=1S/C6H9ClN4S/c1-11-6(8-9-10-11)12-5-3-2-4-7/h2-3H,4-5H2,1H3
InChIKeyJFWCZGKTEGUABP-UHFFFAOYSA-N
MW204.69 g/mol
LogP1.10
Rot. Bonds4

About 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole

5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole (PubChem CID 77051451) has the molecular formula C6H9ClN4S and a molecular weight of 204.69 g/mol. Its IUPAC name is 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole.

Molecular Properties

Compound Name5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole
PubChem CID77051451
Molecular FormulaC6H9ClN4S
Molecular Weight204.69 g/mol
Exact Mass204.02
IUPAC Name5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole
SMILESCn1nnnc1SCC=CCCl
InChIInChI=1S/C6H9ClN4S/c1-11-6(8-9-10-11)12-5-3-2-4-7/h2-3H,4-5H2,1H3
InChIKeyJFWCZGKTEGUABP-UHFFFAOYSA-N
XLogP1.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.69
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole?
The IUPAC name of 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole (CID 77051451) is 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole.
What is the SMILES notation for 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole?
The canonical SMILES for 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole is Cn1nnnc1SCC=CCCl.
What is the InChIKey of 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole?
The InChIKey is JFWCZGKTEGUABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN4S/c1-11-6(8-9-10-11)12-5-3-2-4-7/h2-3H,4-5H2,1H3.
What are the key properties of 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole?
5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole has a molecular weight of 204.69 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobut-2-enylsulfanyl)-1-methyltetrazole is sourced from PubChem (CID 77051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).