2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide

C13H17NO2S — CID 66230919

IUPAC2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide
SMILESCC1CCNC2c3ccccc3CC2S1(=O)=O
InChIInChI=1S/C13H17NO2S/c1-9-6-7-14-13-11-5-3-2-4-10(11)8-12(13)17(9,15)16/h2-5,9,12-14H,6-8H2,1H3
InChIKeyNJFGOWNLDWIONE-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.45
Rot. Bonds

About 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide

2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide (PubChem CID 66230919) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide.

Molecular Properties

Compound Name2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide
PubChem CID66230919
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide
SMILESCC1CCNC2c3ccccc3CC2S1(=O)=O
InChIInChI=1S/C13H17NO2S/c1-9-6-7-14-13-11-5-3-2-4-10(11)8-12(13)17(9,15)16/h2-5,9,12-14H,6-8H2,1H3
InChIKeyNJFGOWNLDWIONE-UHFFFAOYSA-N
XLogP1.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide?
The IUPAC name of 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide (CID 66230919) is 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide.
What is the SMILES notation for 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide?
The canonical SMILES for 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide is CC1CCNC2c3ccccc3CC2S1(=O)=O.
What is the InChIKey of 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide?
The InChIKey is NJFGOWNLDWIONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-6-7-14-13-11-5-3-2-4-10(11)8-12(13)17(9,15)16/h2-5,9,12-14H,6-8H2,1H3.
What are the key properties of 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide?
2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide has a molecular weight of 251.35 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4,5,5a,10,10a-hexahydro-2H-indeno[2,1-b][1,4]thiazepine 1,1-dioxide is sourced from PubChem (CID 66230919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).