2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole

C13H12N4O2S — CID 51081345

IUPAC2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole
SMILESO=S(CCn1nnc(-c2ccco2)n1)c1ccccc1
InChIInChI=1S/C13H12N4O2S/c18-20(11-5-2-1-3-6-11)10-8-17-15-13(14-16-17)12-7-4-9-19-12/h1-7,9H,8,10H2
InChIKeyNPCDSQXFMMHQDY-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.74
Rot. Bonds5

About 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole

2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole (PubChem CID 51081345) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole
PubChem CID51081345
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole
SMILESO=S(CCn1nnc(-c2ccco2)n1)c1ccccc1
InChIInChI=1S/C13H12N4O2S/c18-20(11-5-2-1-3-6-11)10-8-17-15-13(14-16-17)12-7-4-9-19-12/h1-7,9H,8,10H2
InChIKeyNPCDSQXFMMHQDY-UHFFFAOYSA-N
XLogP1.74
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole (CID 51081345) is 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole is O=S(CCn1nnc(-c2ccco2)n1)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole?
The InChIKey is NPCDSQXFMMHQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-20(11-5-2-1-3-6-11)10-8-17-15-13(14-16-17)12-7-4-9-19-12/h1-7,9H,8,10H2.
What are the key properties of 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole?
2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole has a molecular weight of 288.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl]-5-(furan-2-yl)tetrazole is sourced from PubChem (CID 51081345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).