(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide

C9H9NO3S — CID 134865065

IUPAC(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
SMILESO=S1(=O)NC2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C9H9NO3S/c11-14(12)10-9-7-4-2-1-3-6(7)5-8(9)13-14/h1-4,8-10H,5H2/t8-,9?/m0/s1
InChIKeyRAKVELNBJSGEJZ-IENPIDJESA-N
MW211.24 g/mol
LogP0.52
Rot. Bonds

About (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide

(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide (PubChem CID 134865065) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide.

Molecular Properties

Compound Name(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
PubChem CID134865065
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
SMILESO=S1(=O)NC2c3ccccc3C[C@@H]2O1
InChIInChI=1S/C9H9NO3S/c11-14(12)10-9-7-4-2-1-3-6(7)5-8(9)13-14/h1-4,8-10H,5H2/t8-,9?/m0/s1
InChIKeyRAKVELNBJSGEJZ-IENPIDJESA-N
XLogP0.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-(+)-cis-1-Amino-2-indanol
CID 2725045
(1S,2R)-(-)-1-Amino-2-indanol
CID 9866743
1-Amino-2-indanol
CID 139034
1,3a,4,8b-Tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
CID 10013378
1-Amino-2-indanol, trans-(-)-
CID 6931154
(1S,2S)-1-Amino-2-indanol
CID 6931156
(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-ol hydrochloride
CID 66973108
(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-aminium
CID 11859592
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol hydrochloride
CID 122360167
rac-(1R,2R)-2-methoxy-2,3-dihydro-1H-inden-1-amine hydrochloride
CID 165876433
(3aS,8bR)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide
CID 11447160
(3aS,8aR)-3,3a,8,8a-tetrahydroindeno[1,2-d][1,2,3]oxathiazole 2,2-dioxide
CID 57789269

Frequently Asked Questions

What is the IUPAC name of (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide?
The IUPAC name of (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide (CID 134865065) is (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide.
What is the SMILES notation for (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide?
The canonical SMILES for (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide is O=S1(=O)NC2c3ccccc3C[C@@H]2O1.
What is the InChIKey of (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide?
The InChIKey is RAKVELNBJSGEJZ-IENPIDJESA-N. The full InChI is InChI=1S/C9H9NO3S/c11-14(12)10-9-7-4-2-1-3-6(7)5-8(9)13-14/h1-4,8-10H,5H2/t8-,9?/m0/s1.
What are the key properties of (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide?
(3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide has a molecular weight of 211.24 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1,3a,4,8b-tetrahydroindeno[1,2-d]oxathiazole 2,2-dioxide is sourced from PubChem (CID 134865065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).