2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone

C15H20N4OS — CID 653568

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20N4OS/c1-4-5-8-19-15(16-17-18-19)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyPOHGGNWIUNXHIJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.07
Rot. Bonds7

About 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone

2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone (PubChem CID 653568) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
PubChem CID653568
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C15H20N4OS/c1-4-5-8-19-15(16-17-18-19)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyPOHGGNWIUNXHIJ-UHFFFAOYSA-N
XLogP3.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone (CID 653568) is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone is CCCCn1nnnc1SCC(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
The InChIKey is POHGGNWIUNXHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-5-8-19-15(16-17-18-19)21-10-14(20)13-7-6-11(2)12(3)9-13/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone?
2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone has a molecular weight of 304.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 653568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).