(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide

C18H19NO4S2 — CID 102510203

IUPAC(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide
SMILESCc1cc(C)c(S(=O)(=O)N2[C@@H]3c4ccccc4C[C@@H]3OS2=O)c(C)c1
InChIInChI=1S/C18H19NO4S2/c1-11-8-12(2)18(13(3)9-11)25(21,22)19-17-15-7-5-4-6-14(15)10-16(17)23-24(19)20/h4-9,16-17H,10H2,1-3H3/t16-,17+,24?/m0/s1
InChIKeyLRSXPPAFIYQXAJ-HSQXHLSASA-N
MW377.49 g/mol
LogP2.88
Rot. Bonds2

About (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide

(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide (PubChem CID 102510203) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide.

Molecular Properties

Compound Name(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide
PubChem CID102510203
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC Name(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide
SMILESCc1cc(C)c(S(=O)(=O)N2[C@@H]3c4ccccc4C[C@@H]3OS2=O)c(C)c1
InChIInChI=1S/C18H19NO4S2/c1-11-8-12(2)18(13(3)9-11)25(21,22)19-17-15-7-5-4-6-14(15)10-16(17)23-24(19)20/h4-9,16-17H,10H2,1-3H3/t16-,17+,24?/m0/s1
InChIKeyLRSXPPAFIYQXAJ-HSQXHLSASA-N
XLogP2.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide?
The IUPAC name of (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide (CID 102510203) is (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide.
What is the SMILES notation for (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide?
The canonical SMILES for (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide is Cc1cc(C)c(S(=O)(=O)N2[C@@H]3c4ccccc4C[C@@H]3OS2=O)c(C)c1.
What is the InChIKey of (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide?
The InChIKey is LRSXPPAFIYQXAJ-HSQXHLSASA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-11-8-12(2)18(13(3)9-11)25(21,22)19-17-15-7-5-4-6-14(15)10-16(17)23-24(19)20/h4-9,16-17H,10H2,1-3H3/t16-,17+,24?/m0/s1.
What are the key properties of (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide?
(3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide has a molecular weight of 377.49 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-(2,4,6-trimethylphenyl)sulfonyl-4,8b-dihydro-3aH-indeno[1,2-d]oxathiazole 2-oxide is sourced from PubChem (CID 102510203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).