[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium

C12H20NO2S2+ — CID 143180339

IUPAC[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(NC1CCCCC1)C1=S(C)C=CC=C1
InChIInChI=1S/C12H19NO2S2/c1-16-10-6-5-9-12(16)17(14,15)13-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,13,14,15)/p+1
InChIKeyHPGXKZVJHSTACU-UHFFFAOYSA-O
MW274.43 g/mol
LogP2.51
Rot. Bonds2

About [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium

[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium (PubChem CID 143180339) has the molecular formula C12H20NO2S2+ and a molecular weight of 274.43 g/mol. Its IUPAC name is [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium.

Molecular Properties

Compound Name[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium
PubChem CID143180339
Molecular FormulaC12H20NO2S2+
Molecular Weight274.43 g/mol
Exact Mass274.09
IUPAC Name[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium
SMILES[H][O+]=S(=O)(NC1CCCCC1)C1=S(C)C=CC=C1
InChIInChI=1S/C12H19NO2S2/c1-16-10-6-5-9-12(16)17(14,15)13-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,13,14,15)/p+1
InChIKeyHPGXKZVJHSTACU-UHFFFAOYSA-O
XLogP2.51
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium?
The IUPAC name of [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium (CID 143180339) is [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium.
What is the SMILES notation for [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium?
The canonical SMILES for [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium is [H][O+]=S(=O)(NC1CCCCC1)C1=S(C)C=CC=C1.
What is the InChIKey of [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium?
The InChIKey is HPGXKZVJHSTACU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO2S2/c1-16-10-6-5-9-12(16)17(14,15)13-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,13,14,15)/p+1.
What are the key properties of [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium?
[(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium has a molecular weight of 274.43 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(cyclohexylamino)-(1-methylthiopyran-2-yl)-oxo-λ6-sulfanylidene]oxidanium is sourced from PubChem (CID 143180339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).