1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

C22H28N4OS — CID 75853131

IUPAC1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H28N4OS/c1-13-5-4-6-19(14(13)2)26-21(23-24-25-26)28-15(3)20(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3
InChIKeyODXNBNJVBIWPGW-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.55
Rot. Bonds5

About 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one

1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 75853131) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID75853131
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cccc(-n2nnnc2SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C22H28N4OS/c1-13-5-4-6-19(14(13)2)26-21(23-24-25-26)28-15(3)20(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3
InChIKeyODXNBNJVBIWPGW-UHFFFAOYSA-N
XLogP4.55
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003
(2R)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 8797844
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8797894
(2R)-N-(1-adamantyl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8916727
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 43026910
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
CID 40938645
1-(2,3-dimethylphenyl)-5-[(1R)-1-phenylethyl]sulfanyltetrazole
CID 8798481
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylphenyl)propanamide
CID 51184636
(2S)-N-(2-chlorophenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 42497225
N-(2,5-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46630197
N-(2,4-dimethylphenyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51236439

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 75853131) is 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1cccc(-n2nnnc2SC(C)C(=O)C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is ODXNBNJVBIWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-13-5-4-6-19(14(13)2)26-21(23-24-25-26)28-15(3)20(27)22-10-16-7-17(11-22)9-18(8-16)12-22/h4-6,15-18H,7-12H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one?
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 396.56 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 75853131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).