2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone

C14H18N4O3S2 — CID 18285557

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N4O3S2/c1-14(2,3)18-13(15-16-17-18)22-9-12(19)10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3
InChIKeyIIFLXNAUOCCXTC-UHFFFAOYSA-N
MW354.46 g/mol
LogP1.81
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone (PubChem CID 18285557) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
PubChem CID18285557
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
SMILESCC(C)(C)n1nnnc1SCC(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H18N4O3S2/c1-14(2,3)18-13(15-16-17-18)22-9-12(19)10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3
InChIKeyIIFLXNAUOCCXTC-UHFFFAOYSA-N
XLogP1.81
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone (CID 18285557) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone is CC(C)(C)n1nnnc1SCC(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone?
The InChIKey is IIFLXNAUOCCXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-14(2,3)18-13(15-16-17-18)22-9-12(19)10-5-7-11(8-6-10)23(4,20)21/h5-8H,9H2,1-4H3.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone has a molecular weight of 354.46 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 18285557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).