1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

C8H8N4O2S — CID 2998763

IUPAC1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccco1
InChIInChI=1S/C8H8N4O2S/c1-12-8(9-10-11-12)15-5-6(13)7-3-2-4-14-7/h2-4H,5H2,1H3
InChIKeyKHUHQNPKJAKBBJ-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.78
Rot. Bonds4

About 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 2998763) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID2998763
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Name1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)c1ccco1
InChIInChI=1S/C8H8N4O2S/c1-12-8(9-10-11-12)15-5-6(13)7-3-2-4-14-7/h2-4H,5H2,1H3
InChIKeyKHUHQNPKJAKBBJ-UHFFFAOYSA-N
XLogP0.78
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 2998763) is 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is KHUHQNPKJAKBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-12-8(9-10-11-12)15-5-6(13)7-3-2-4-14-7/h2-4H,5H2,1H3.
What are the key properties of 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 224.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2998763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).