1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole

C9H18N4S2 — CID 126833158

IUPAC1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole
SMILESCCSCCSCCCn1nnnc1C
InChIInChI=1S/C9H18N4S2/c1-3-14-7-8-15-6-4-5-13-9(2)10-11-12-13/h3-8H2,1-2H3
InChIKeyGKKAOJIOZHIREU-UHFFFAOYSA-N
MW246.40 g/mol
LogP1.86
Rot. Bonds8

About 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole

1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole (PubChem CID 126833158) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole.

Molecular Properties

Compound Name1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole
PubChem CID126833158
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC Name1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole
SMILESCCSCCSCCCn1nnnc1C
InChIInChI=1S/C9H18N4S2/c1-3-14-7-8-15-6-4-5-13-9(2)10-11-12-13/h3-8H2,1-2H3
InChIKeyGKKAOJIOZHIREU-UHFFFAOYSA-N
XLogP1.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 51.86
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 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole?
The IUPAC name of 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole (CID 126833158) is 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole.
What is the SMILES notation for 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole?
The canonical SMILES for 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole is CCSCCSCCCn1nnnc1C.
What is the InChIKey of 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole?
The InChIKey is GKKAOJIOZHIREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-3-14-7-8-15-6-4-5-13-9(2)10-11-12-13/h3-8H2,1-2H3.
What are the key properties of 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole?
1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole has a molecular weight of 246.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-ethylsulfanylethylsulfanyl)propyl]-5-methyltetrazole is sourced from PubChem (CID 126833158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).