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

C16H23NS — CID 66227529

IUPAC3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CNC2CCC(c3ccccc3)CC2SC1
InChIInChI=1S/C16H23NS/c1-12-10-17-15-8-7-14(9-16(15)18-11-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3
InChIKeyVESUWDYFCOOMHE-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.66
Rot. Bonds1

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

3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (PubChem CID 66227529) has the molecular formula C16H23NS and a molecular weight of 261.43 g/mol. Its IUPAC name is 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.

Molecular Properties

Compound Name3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
PubChem CID66227529
Molecular FormulaC16H23NS
Molecular Weight261.43 g/mol
Exact Mass261.16
IUPAC Name3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine
SMILESCC1CNC2CCC(c3ccccc3)CC2SC1
InChIInChI=1S/C16H23NS/c1-12-10-17-15-8-7-14(9-16(15)18-11-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3
InChIKeyVESUWDYFCOOMHE-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The IUPAC name of 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine (CID 66227529) is 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine.
What is the SMILES notation for 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The canonical SMILES for 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is CC1CNC2CCC(c3ccccc3)CC2SC1.
What is the InChIKey of 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
The InChIKey is VESUWDYFCOOMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NS/c1-12-10-17-15-8-7-14(9-16(15)18-11-12)13-5-3-2-4-6-13/h2-6,12,14-17H,7-11H2,1H3.
What are the key properties of 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine?
3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine has a molecular weight of 261.43 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-phenyl-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine is sourced from PubChem (CID 66227529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).