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

C17H22N4OS — CID 5116710

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2C2CCCCC2)c(C)c1
InChIInChI=1S/C17H22N4OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-17-18-19-20-21(17)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3
InChIKeyKXAXAVLABJXKGA-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.77
Rot. Bonds5

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

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone (PubChem CID 5116710) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
PubChem CID5116710
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)CSc2nnnn2C2CCCCC2)c(C)c1
InChIInChI=1S/C17H22N4OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-17-18-19-20-21(17)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3
InChIKeyKXAXAVLABJXKGA-UHFFFAOYSA-N
XLogP3.77
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 46639358
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(4-fluorophenyl)ethanone
CID 1440826
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]ethanone
CID 9207975
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 27096329
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 18098938
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone (CID 5116710) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)CSc2nnnn2C2CCCCC2)c(C)c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is KXAXAVLABJXKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-8-9-15(13(2)10-12)16(22)11-23-17-18-19-20-21(17)14-6-4-3-5-7-14/h8-10,14H,3-7,11H2,1-2H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 330.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 5116710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).