5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole

C12H16N4O2S2 — CID 37045221

IUPAC5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-10(2)16-12(13-14-15-16)19-8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyLYQKXTFQXHUMHG-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.82
Rot. Bonds6

About 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole

5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole (PubChem CID 37045221) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole.

Molecular Properties

Compound Name5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole
PubChem CID37045221
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole
SMILESCC(C)n1nnnc1SCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16N4O2S2/c1-10(2)16-12(13-14-15-16)19-8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyLYQKXTFQXHUMHG-UHFFFAOYSA-N
XLogP1.82
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The IUPAC name of 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole (CID 37045221) is 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole.
What is the SMILES notation for 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The canonical SMILES for 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole is CC(C)n1nnnc1SCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole?
The InChIKey is LYQKXTFQXHUMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-10(2)16-12(13-14-15-16)19-8-9-20(17,18)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole?
5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole has a molecular weight of 312.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(benzenesulfonyl)ethylsulfanyl]-1-propan-2-yltetrazole is sourced from PubChem (CID 37045221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).