(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine

C13H18N2O2S — CID 173469079

IUPAC(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
SMILESOS1(O)CCN2CCC[C@@H](c3ccccc3)C2=N1
InChIInChI=1S/C13H18N2O2S/c16-18(17)10-9-15-8-4-7-12(13(15)14-18)11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2/t12-/m0/s1
InChIKeyALTYIDYQJJVPNZ-LBPRGKRZSA-N
MW266.37 g/mol
LogP2.94
Rot. Bonds1

About (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine

(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine (PubChem CID 173469079) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine.

Molecular Properties

Compound Name(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
PubChem CID173469079
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine
SMILESOS1(O)CCN2CCC[C@@H](c3ccccc3)C2=N1
InChIInChI=1S/C13H18N2O2S/c16-18(17)10-9-15-8-4-7-12(13(15)14-18)11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2/t12-/m0/s1
InChIKeyALTYIDYQJJVPNZ-LBPRGKRZSA-N
XLogP2.94
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The IUPAC name of (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine (CID 173469079) is (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine.
What is the SMILES notation for (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The canonical SMILES for (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine is OS1(O)CCN2CCC[C@@H](c3ccccc3)C2=N1.
What is the InChIKey of (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
The InChIKey is ALTYIDYQJJVPNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-18(17)10-9-15-8-4-7-12(13(15)14-18)11-5-2-1-3-6-11/h1-3,5-6,12,16-17H,4,7-10H2/t12-/m0/s1.
What are the key properties of (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine?
(9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine has a molecular weight of 266.37 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2,2-dihydroxy-9-phenyl-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazine is sourced from PubChem (CID 173469079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).