(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide

C11H7Cl2NO3S — CID 2212482

IUPAC(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)C=C[C@@H]2ONC(c3c(Cl)cccc3Cl)=C21
InChIInChI=1S/C11H7Cl2NO3S/c12-6-2-1-3-7(13)9(6)10-11-8(17-14-10)4-5-18(11,15)16/h1-5,8,14H/t8-/m0/s1
InChIKeyNRZRNAVJEDMJSL-QMMMGPOBSA-N
MW304.15 g/mol
LogP2.51
Rot. Bonds1

About (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide

(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide (PubChem CID 2212482) has the molecular formula C11H7Cl2NO3S and a molecular weight of 304.15 g/mol. Its IUPAC name is (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide.

Molecular Properties

Compound Name(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
PubChem CID2212482
Molecular FormulaC11H7Cl2NO3S
Molecular Weight304.15 g/mol
Exact Mass302.95
IUPAC Name(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)C=C[C@@H]2ONC(c3c(Cl)cccc3Cl)=C21
InChIInChI=1S/C11H7Cl2NO3S/c12-6-2-1-3-7(13)9(6)10-11-8(17-14-10)4-5-18(11,15)16/h1-5,8,14H/t8-/m0/s1
InChIKeyNRZRNAVJEDMJSL-QMMMGPOBSA-N
XLogP2.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dichlorophenyl)-2H,6aH-4lambda6-thieno(2,3-d)(1,2)oxazole-4,4-dione
CID 132327185
3-(2,6-Dichlorophenyl)-2,3-dihydro-1,4,2-oxathiazine 4,4-dioxide
CID 57051025
(6aR)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 2212481
3-(4-Chlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 4673148
3-(3,5-Dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 132327178

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The IUPAC name of (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide (CID 2212482) is (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide.
What is the SMILES notation for (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The canonical SMILES for (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide is O=S1(=O)C=C[C@@H]2ONC(c3c(Cl)cccc3Cl)=C21.
What is the InChIKey of (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The InChIKey is NRZRNAVJEDMJSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H7Cl2NO3S/c12-6-2-1-3-7(13)9(6)10-11-8(17-14-10)4-5-18(11,15)16/h1-5,8,14H/t8-/m0/s1.
What are the key properties of (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
(6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide has a molecular weight of 304.15 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-(2,6-dichlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide is sourced from PubChem (CID 2212482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).