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

C17H22N4OS — CID 1452203

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C17H22N4OS/c1-12-8-9-13(2)15(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
InChIKeyXCNASASATRKBLW-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.77
Rot. Bonds5

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

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone (PubChem CID 1452203) 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-(2,5-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
PubChem CID1452203
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
SMILESCc1ccc(C)c(C(=O)CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C17H22N4OS/c1-12-8-9-13(2)15(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
InChIKeyXCNASASATRKBLW-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-(2,4-dimethylphenyl)ethanone
CID 5116710
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
CID 43802399
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 46639358
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
1-(2,5-dimethylphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 863328
1-(2,5-dimethylphenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615658
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 9473318
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
ethyl 2-[4-cyclohexyl-5-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629150

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone (CID 1452203) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone is Cc1ccc(C)c(C(=O)CSc2nnnn2C2CCCCC2)c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone?
The InChIKey is XCNASASATRKBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-8-9-13(2)15(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-(2,5-dimethylphenyl)ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-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-(2,5-dimethylphenyl)ethanone is sourced from PubChem (CID 1452203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).