(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide

C16H15NO3S — CID 135016419

IUPAC(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide
SMILESO=S1(=O)O[C@@H]2Cc3ccccc3[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-21(19)17(11-12-6-2-1-3-7-12)16-14-9-5-4-8-13(14)10-15(16)20-21/h1-9,15-16H,10-11H2/t15-,16+/m1/s1
InChIKeyVOKMQGYGDWNHDD-CVEARBPZSA-N
MW301.37 g/mol
LogP2.43
Rot. Bonds2

About (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide

(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide (PubChem CID 135016419) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide.

Molecular Properties

Compound Name(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide
PubChem CID135016419
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Name(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide
SMILESO=S1(=O)O[C@@H]2Cc3ccccc3[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C16H15NO3S/c18-21(19)17(11-12-6-2-1-3-7-12)16-14-9-5-4-8-13(14)10-15(16)20-21/h1-9,15-16H,10-11H2/t15-,16+/m1/s1
InChIKeyVOKMQGYGDWNHDD-CVEARBPZSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide?
The IUPAC name of (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide (CID 135016419) is (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide.
What is the SMILES notation for (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide?
The canonical SMILES for (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide is O=S1(=O)O[C@@H]2Cc3ccccc3[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide?
The InChIKey is VOKMQGYGDWNHDD-CVEARBPZSA-N. The full InChI is InChI=1S/C16H15NO3S/c18-21(19)17(11-12-6-2-1-3-7-12)16-14-9-5-4-8-13(14)10-15(16)20-21/h1-9,15-16H,10-11H2/t15-,16+/m1/s1.
What are the key properties of (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide?
(3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide has a molecular weight of 301.37 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-1-benzyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2,2-dioxide is sourced from PubChem (CID 135016419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).