2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one

C15H19NOS — CID 19002419

IUPAC2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cc(C)c2c(c1)SC1CCCCC1C(=O)N2
InChIInChI=1S/C15H19NOS/c1-9-7-10(2)14-13(8-9)18-12-6-4-3-5-11(12)15(17)16-14/h7-8,11-12H,3-6H2,1-2H3,(H,16,17)
InChIKeyCJFBUWJHSLFGHC-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.91
Rot. Bonds

About 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one

2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 19002419) has the molecular formula C15H19NOS and a molecular weight of 261.39 g/mol. Its IUPAC name is 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID19002419
Molecular FormulaC15H19NOS
Molecular Weight261.39 g/mol
Exact Mass261.12
IUPAC Name2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cc(C)c2c(c1)SC1CCCCC1C(=O)N2
InChIInChI=1S/C15H19NOS/c1-9-7-10(2)14-13(8-9)18-12-6-4-3-5-11(12)15(17)16-14/h7-8,11-12H,3-6H2,1-2H3,(H,16,17)
InChIKeyCJFBUWJHSLFGHC-UHFFFAOYSA-N
XLogP3.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one (CID 19002419) is 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one is Cc1cc(C)c2c(c1)SC1CCCCC1C(=O)N2.
What is the InChIKey of 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is CJFBUWJHSLFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NOS/c1-9-7-10(2)14-13(8-9)18-12-6-4-3-5-11(12)15(17)16-14/h7-8,11-12H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one?
2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 261.39 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6a,7,8,9,10,10a-hexahydro-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 19002419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).