1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine

C8H17N5S — CID 103086948

IUPAC1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine
SMILESCSCCCCn1nnnc1C(C)N
InChIInChI=1S/C8H17N5S/c1-7(9)8-10-11-12-13(8)5-3-4-6-14-2/h7H,3-6,9H2,1-2H3
InChIKeyQRJFEYLHKBGGGW-UHFFFAOYSA-N
MW215.33 g/mol
LogP0.84
Rot. Bonds6

About 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine

1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine (PubChem CID 103086948) has the molecular formula C8H17N5S and a molecular weight of 215.33 g/mol. Its IUPAC name is 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine
PubChem CID103086948
Molecular FormulaC8H17N5S
Molecular Weight215.33 g/mol
Exact Mass215.12
IUPAC Name1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine
SMILESCSCCCCn1nnnc1C(C)N
InChIInChI=1S/C8H17N5S/c1-7(9)8-10-11-12-13(8)5-3-4-6-14-2/h7H,3-6,9H2,1-2H3
InChIKeyQRJFEYLHKBGGGW-UHFFFAOYSA-N
XLogP0.84
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine?
The IUPAC name of 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine (CID 103086948) is 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine.
What is the SMILES notation for 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine?
The canonical SMILES for 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine is CSCCCCn1nnnc1C(C)N.
What is the InChIKey of 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine?
The InChIKey is QRJFEYLHKBGGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5S/c1-7(9)8-10-11-12-13(8)5-3-4-6-14-2/h7H,3-6,9H2,1-2H3.
What are the key properties of 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine?
1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine has a molecular weight of 215.33 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylsulfanylbutyl)tetrazol-5-yl]ethanamine is sourced from PubChem (CID 103086948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).