1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one

C15H20N4O2S — CID 2732817

IUPAC1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCCOc1ccc(-n2nnnc2SCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20N4O2S/c1-5-21-12-8-6-11(7-9-12)19-14(16-17-18-19)22-10-13(20)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyKAFMLBRKRFCAGL-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.77
Rot. Bonds6

About 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one

1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 2732817) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
PubChem CID2732817
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one
SMILESCCOc1ccc(-n2nnnc2SCC(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H20N4O2S/c1-5-21-12-8-6-11(7-9-12)19-14(16-17-18-19)22-10-13(20)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyKAFMLBRKRFCAGL-UHFFFAOYSA-N
XLogP2.77
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylphenyl)ethanone
CID 980909
4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-prop-2-enylacetamide
CID 6491314
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 1172276
2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 1172293
1-[1-(4-ethoxyphenyl)benzimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 7224412
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 978945
N-[5-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-2-methylphenyl]propanamide
CID 1172288
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanyl-1-(4-ethoxyphenyl)ethanone
CID 3438973
2-[1-(3-chloro-4-methylphenyl)tetrazol-5-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 7455377
(2R)-1-(4-ethoxyphenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 2470775
(2S)-N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 9462204

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one (CID 2732817) is 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one is CCOc1ccc(-n2nnnc2SCC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
The InChIKey is KAFMLBRKRFCAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-5-21-12-8-6-11(7-9-12)19-14(16-17-18-19)22-10-13(20)15(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one?
1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 320.42 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 2732817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).