1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

C15H20N4OS — CID 38134971

IUPAC1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCn1nnnc1SCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C15H20N4OS/c1-6-19-15(16-17-18-19)21-8-13-9(2)7-10(3)14(11(13)4)12(5)20/h7H,6,8H2,1-5H3
InChIKeyHEYLJMYTTZJGSL-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 38134971) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID38134971
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCn1nnnc1SCc1c(C)cc(C)c(C(C)=O)c1C
InChIInChI=1S/C15H20N4OS/c1-6-19-15(16-17-18-19)21-8-13-9(2)7-10(3)14(11(13)4)12(5)20/h7H,6,8H2,1-5H3
InChIKeyHEYLJMYTTZJGSL-UHFFFAOYSA-N
XLogP3.11
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone (CID 38134971) is 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is CCn1nnnc1SCc1c(C)cc(C)c(C(C)=O)c1C.
What is the InChIKey of 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is HEYLJMYTTZJGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-6-19-15(16-17-18-19)21-8-13-9(2)7-10(3)14(11(13)4)12(5)20/h7H,6,8H2,1-5H3.
What are the key properties of 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 304.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1-ethyltetrazol-5-yl)sulfanylmethyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 38134971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).