1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one

C20H30N4OS — CID 46639374

IUPAC1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4OS/c1-13(26-19-21-22-23-24(19)17-5-3-2-4-6-17)18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3
InChIKeyXWARODJYBSBWJI-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.44
Rot. Bonds5

About 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one

1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 46639374) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID46639374
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCC(Sc1nnnn1C1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H30N4OS/c1-13(26-19-21-22-23-24(19)17-5-3-2-4-6-17)18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3
InChIKeyXWARODJYBSBWJI-UHFFFAOYSA-N
XLogP4.44
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(1-adamantyl)-2-(1-ethyltetrazol-5-yl)sulfanylpropan-1-one
CID 40938645
(2S)-2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-cyclopropylpropanamide
CID 26012514
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N'-hydroxypropanimidamide
CID 76915210
1-(1-adamantyl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 46640819
(2S)-1-(1-adamantyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 9205623
1-(1-adamantyl)-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 75853131
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 42887067
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,3-dimethylcyclohexyl)propanamide
CID 46685656
ethyl 2-(1-cyclopentyltetrazol-5-yl)sulfanylbutanoate
CID 60693245
(2S)-1-(1-adamantyl)-2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8894003

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one (CID 46639374) is 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one is CC(Sc1nnnn1C1CCCCC1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is XWARODJYBSBWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-13(26-19-21-22-23-24(19)17-5-3-2-4-6-17)18(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h13-17H,2-12H2,1H3.
What are the key properties of 1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one?
1-(1-adamantyl)-2-(1-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 374.55 g/mol, XLogP of 4.44, 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-cyclohexyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 46639374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).