1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone

C9H14N4O3S — CID 107063202

IUPAC1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2CCCCS2(=O)=O)n1
InChIInChI=1S/C9H14N4O3S/c1-13-11-9(10-12-13)6-7(14)8-4-2-3-5-17(8,15)16/h8H,2-6H2,1H3
InChIKeyJHLMHYDIZHXCRD-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.71
Rot. Bonds3

About 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone

1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone (PubChem CID 107063202) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
PubChem CID107063202
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(CC(=O)C2CCCCS2(=O)=O)n1
InChIInChI=1S/C9H14N4O3S/c1-13-11-9(10-12-13)6-7(14)8-4-2-3-5-17(8,15)16/h8H,2-6H2,1H3
InChIKeyJHLMHYDIZHXCRD-UHFFFAOYSA-N
XLogP-0.71
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopentyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107046907
1-cycloheptyl-2-(2-methyltetrazol-5-yl)ethanone
CID 107047149
1-(2,2-dimethylcyclopropyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063428
1-(1-methylcyclopentyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107063275
2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 107063318
1-(1,1-dioxothian-2-yl)-2-(furan-3-yl)ethanone
CID 115795938
5,5-dimethyl-2-[2-(2-methyltetrazol-5-yl)acetyl]cyclohexane-1,3-dione
CID 156598418
1-(1,1-dioxothian-2-yl)hexan-1-one
CID 114967006
2-(2-methyltetrazol-5-yl)-1-morpholin-3-ylethanone
CID 107062100
1-(1-hydroxy-4-methylcyclohexyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047615
1-(2-methyltetrazol-5-yl)-3-piperidin-4-ylpropan-2-one
CID 107061884
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047094

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone (CID 107063202) is 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(CC(=O)C2CCCCS2(=O)=O)n1.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is JHLMHYDIZHXCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-13-11-9(10-12-13)6-7(14)8-4-2-3-5-17(8,15)16/h8H,2-6H2,1H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone?
1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 258.30 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-2-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 107063202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).