3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide

C16H23NO2S — CID 66226636

IUPAC3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide
SMILESCC1CNC2c3ccccc3C(C)(C)CC2S(=O)(=O)C1
InChIInChI=1S/C16H23NO2S/c1-11-9-17-15-12-6-4-5-7-13(12)16(2,3)8-14(15)20(18,19)10-11/h4-7,11,14-15,17H,8-10H2,1-3H3
InChIKeyWZSZLONFPGKBCW-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.43
Rot. Bonds

About 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide

3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide (PubChem CID 66226636) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide.

Molecular Properties

Compound Name3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide
PubChem CID66226636
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide
SMILESCC1CNC2c3ccccc3C(C)(C)CC2S(=O)(=O)C1
InChIInChI=1S/C16H23NO2S/c1-11-9-17-15-12-6-4-5-7-13(12)16(2,3)8-14(15)20(18,19)10-11/h4-7,11,14-15,17H,8-10H2,1-3H3
InChIKeyWZSZLONFPGKBCW-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide?
The IUPAC name of 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide (CID 66226636) is 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide.
What is the SMILES notation for 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide?
The canonical SMILES for 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide is CC1CNC2c3ccccc3C(C)(C)CC2S(=O)(=O)C1.
What is the InChIKey of 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide?
The InChIKey is WZSZLONFPGKBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-11-9-17-15-12-6-4-5-7-13(12)16(2,3)8-14(15)20(18,19)10-11/h4-7,11,14-15,17H,8-10H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide?
3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide has a molecular weight of 293.43 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5,5-dioxide is sourced from PubChem (CID 66226636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).