1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

C13H16N4OS — CID 863328

IUPAC1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H16N4OS/c1-4-17-13(14-15-16-17)19-8-12(18)11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3
InChIKeyMYJOBVCNPXQOLO-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.28
Rot. Bonds5

About 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone

1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (PubChem CID 863328) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
PubChem CID863328
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
SMILESCCn1nnnc1SCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C13H16N4OS/c1-4-17-13(14-15-16-17)19-8-12(18)11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3
InChIKeyMYJOBVCNPXQOLO-UHFFFAOYSA-N
XLogP2.28
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
1-(2,5-dimethylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987470
1-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7534577
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
2-(1-ethyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 1452221
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 7877747
N-[3-[5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]phenyl]propanamide
CID 1455221
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452307
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 94797823
2-(1-ethyltetrazol-5-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 17447818
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone (CID 863328) is 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is CCn1nnnc1SCC(=O)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
The InChIKey is MYJOBVCNPXQOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-4-17-13(14-15-16-17)19-8-12(18)11-7-9(2)5-6-10(11)3/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone?
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone has a molecular weight of 276.37 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 863328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).