2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone

C16H20N4O2S — CID 1440817

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C16H20N4O2S/c1-22-14-9-5-6-12(10-14)15(21)11-23-16-17-18-19-20(16)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3
InChIKeyNHSOYLRSNVOECA-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.16
Rot. Bonds6

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone (PubChem CID 1440817) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
PubChem CID1440817
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(C(=O)CSc2nnnn2C2CCCCC2)c1
InChIInChI=1S/C16H20N4O2S/c1-22-14-9-5-6-12(10-14)15(21)11-23-16-17-18-19-20(16)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3
InChIKeyNHSOYLRSNVOECA-UHFFFAOYSA-N
XLogP3.16
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Cyclopentyl-1H-tetrazol-5-ylsulfanyl)-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 649331
1-(2,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653900
1-(5-Chloro-2-methoxy-phenyl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452205
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1452222
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[(1-propan-2-yl-5-tetrazolyl)thio]ethanone
CID 3212965
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-1-(4-methoxy-phenyl)-ethanone
CID 649038
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653053
1-(2,5-Dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 654501
1-(3-Methoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 655955
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 3212920
1-(3-Methoxyphenyl)-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 162662711
2-(1-Butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
CID 3212956

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone (CID 1440817) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone is COc1cccc(C(=O)CSc2nnnn2C2CCCCC2)c1.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
The InChIKey is NHSOYLRSNVOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-22-14-9-5-6-12(10-14)15(21)11-23-16-17-18-19-20(16)13-7-3-2-4-8-13/h5-6,9-10,13H,2-4,7-8,11H2,1H3.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone has a molecular weight of 332.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 1440817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).