7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

C11H21NS — CID 66219007

IUPAC7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CC(C)C2SCCCNC2C1
InChIInChI=1S/C11H21NS/c1-8-6-9(2)11-10(7-8)12-4-3-5-13-11/h8-12H,3-7H2,1-2H3
InChIKeyOMAQXCDKGCGMRZ-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.52
Rot. Bonds

About 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine

7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66219007) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66219007
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CC(C)C2SCCCNC2C1
InChIInChI=1S/C11H21NS/c1-8-6-9(2)11-10(7-8)12-4-3-5-13-11/h8-12H,3-7H2,1-2H3
InChIKeyOMAQXCDKGCGMRZ-UHFFFAOYSA-N
XLogP2.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66219007) is 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is CC1CC(C)C2SCCCNC2C1.
What is the InChIKey of 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is OMAQXCDKGCGMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-8-6-9(2)11-10(7-8)12-4-3-5-13-11/h8-12H,3-7H2,1-2H3.
What are the key properties of 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 199.36 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66219007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).