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

C16H23NOS — CID 66227169

IUPAC4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide
SMILESCC1CCNC2c3ccccc3C(C)(C)CC2S1=O
InChIInChI=1S/C16H23NOS/c1-11-8-9-17-15-12-6-4-5-7-13(12)16(2,3)10-14(15)19(11)18/h4-7,11,14-15,17H,8-10H2,1-3H3
InChIKeyXDURULMANDQVLL-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.91
Rot. Bonds

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

4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide (PubChem CID 66227169) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide.

Molecular Properties

Compound Name4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide
PubChem CID66227169
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide
SMILESCC1CCNC2c3ccccc3C(C)(C)CC2S1=O
InChIInChI=1S/C16H23NOS/c1-11-8-9-17-15-12-6-4-5-7-13(12)16(2,3)10-14(15)19(11)18/h4-7,11,14-15,17H,8-10H2,1-3H3
InChIKeyXDURULMANDQVLL-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide?
The IUPAC name of 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide (CID 66227169) is 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide.
What is the SMILES notation for 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide?
The canonical SMILES for 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide is CC1CCNC2c3ccccc3C(C)(C)CC2S1=O.
What is the InChIKey of 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide?
The InChIKey is XDURULMANDQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-11-8-9-17-15-12-6-4-5-7-13(12)16(2,3)10-14(15)19(11)18/h4-7,11,14-15,17H,8-10H2,1-3H3.
What are the key properties of 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide?
4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide has a molecular weight of 277.43 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-2,3,4,5a,6,11b-hexahydro-1H-benzo[g][1,5]benzothiazepine 5-oxide is sourced from PubChem (CID 66227169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).