3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide

C13H17NO3S — CID 66227547

IUPAC3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide
SMILESCC1CNC2c3ccccc3OCC2S(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c1-9-6-14-13-10-4-2-3-5-11(10)17-7-12(13)18(15,16)8-9/h2-5,9,12-14H,6-8H2,1H3
InChIKeyZFNZXVVLIFBSPH-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.14
Rot. Bonds

About 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide

3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide (PubChem CID 66227547) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide.

Molecular Properties

Compound Name3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide
PubChem CID66227547
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide
SMILESCC1CNC2c3ccccc3OCC2S(=O)(=O)C1
InChIInChI=1S/C13H17NO3S/c1-9-6-14-13-10-4-2-3-5-11(10)17-7-12(13)18(15,16)8-9/h2-5,9,12-14H,6-8H2,1H3
InChIKeyZFNZXVVLIFBSPH-UHFFFAOYSA-N
XLogP1.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide?
The IUPAC name of 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide (CID 66227547) is 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide.
What is the SMILES notation for 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide?
The canonical SMILES for 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide is CC1CNC2c3ccccc3OCC2S(=O)(=O)C1.
What is the InChIKey of 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide?
The InChIKey is ZFNZXVVLIFBSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-6-14-13-10-4-2-3-5-11(10)17-7-12(13)18(15,16)8-9/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide?
3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide has a molecular weight of 267.35 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,5a,6,11b-hexahydro-1H-chromeno[3,4-b][1,4]thiazepine 5,5-dioxide is sourced from PubChem (CID 66227547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).