7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide

C11H13NO5S2 — CID 114286986

IUPAC7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
SMILESCS(=O)(=O)c1ccc2c(c1)NC1CS(=O)(=O)CC1O2
InChIInChI=1S/C11H13NO5S2/c1-18(13,14)7-2-3-10-8(4-7)12-9-5-19(15,16)6-11(9)17-10/h2-4,9,11-12H,5-6H2,1H3
InChIKeyPYEXRRGUSFDVAG-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.06
Rot. Bonds1

About 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide

7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide (PubChem CID 114286986) has the molecular formula C11H13NO5S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide.

Molecular Properties

Compound Name7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
PubChem CID114286986
Molecular FormulaC11H13NO5S2
Molecular Weight303.36 g/mol
Exact Mass303.02
IUPAC Name7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide
SMILESCS(=O)(=O)c1ccc2c(c1)NC1CS(=O)(=O)CC1O2
InChIInChI=1S/C11H13NO5S2/c1-18(13,14)7-2-3-10-8(4-7)12-9-5-19(15,16)6-11(9)17-10/h2-4,9,11-12H,5-6H2,1H3
InChIKeyPYEXRRGUSFDVAG-UHFFFAOYSA-N
XLogP0.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide?
The IUPAC name of 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide (CID 114286986) is 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide.
What is the SMILES notation for 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide?
The canonical SMILES for 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide is CS(=O)(=O)c1ccc2c(c1)NC1CS(=O)(=O)CC1O2.
What is the InChIKey of 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide?
The InChIKey is PYEXRRGUSFDVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5S2/c1-18(13,14)7-2-3-10-8(4-7)12-9-5-19(15,16)6-11(9)17-10/h2-4,9,11-12H,5-6H2,1H3.
What are the key properties of 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide?
7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide has a molecular weight of 303.36 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-3,3a,9,9a-tetrahydro-1H-thieno[3,4-b][1,4]benzoxazine 2,2-dioxide is sourced from PubChem (CID 114286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).