[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane

C26H30ClN5OS — CID 166449182

IUPAC[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane
SMILESCCS(=O)(=NC(c1ccc(Cl)cc1)c1nnnn1C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H30ClN5OS/c1-2-34(33,23-6-4-3-5-7-23)29-24(21-8-10-22(27)11-9-21)25-28-30-31-32(25)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-11,18-20,24H,2,12-17H2,1H3
InChIKeyDXRRAGFQHVAJQE-UHFFFAOYSA-N
MW496.08 g/mol
LogP5.89
Rot. Bonds6

About [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane

[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane (PubChem CID 166449182) has the molecular formula C26H30ClN5OS and a molecular weight of 496.08 g/mol. Its IUPAC name is [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane
PubChem CID166449182
Molecular FormulaC26H30ClN5OS
Molecular Weight496.08 g/mol
Exact Mass495.19
IUPAC Name[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane
SMILESCCS(=O)(=NC(c1ccc(Cl)cc1)c1nnnn1C12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIInChI=1S/C26H30ClN5OS/c1-2-34(33,23-6-4-3-5-7-23)29-24(21-8-10-22(27)11-9-21)25-28-30-31-32(25)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-11,18-20,24H,2,12-17H2,1H3
InChIKeyDXRRAGFQHVAJQE-UHFFFAOYSA-N
XLogP5.89
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.08
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane (CID 166449182) is [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane is CCS(=O)(=NC(c1ccc(Cl)cc1)c1nnnn1C12CC3CC(CC(C3)C1)C2)c1ccccc1.
What is the InChIKey of [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane?
The InChIKey is DXRRAGFQHVAJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5OS/c1-2-34(33,23-6-4-3-5-7-23)29-24(21-8-10-22(27)11-9-21)25-28-30-31-32(25)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-11,18-20,24H,2,12-17H2,1H3.
What are the key properties of [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane?
[[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane has a molecular weight of 496.08 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1-adamantyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]imino-ethyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 166449182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).