4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide

C9H17NOS — CID 66233532

IUPAC4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide
SMILESCC1CCS(=O)C2CCCC2N1
InChIInChI=1S/C9H17NOS/c1-7-5-6-12(11)9-4-2-3-8(9)10-7/h7-10H,2-6H2,1H3
InChIKeyJTORWVQPCGWFJW-UHFFFAOYSA-N
MW187.31 g/mol
LogP1.04
Rot. Bonds

About 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide

4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide (PubChem CID 66233532) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide.

Molecular Properties

Compound Name4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide
PubChem CID66233532
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide
SMILESCC1CCS(=O)C2CCCC2N1
InChIInChI=1S/C9H17NOS/c1-7-5-6-12(11)9-4-2-3-8(9)10-7/h7-10H,2-6H2,1H3
InChIKeyJTORWVQPCGWFJW-UHFFFAOYSA-N
XLogP1.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide?
The IUPAC name of 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide (CID 66233532) is 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide.
What is the SMILES notation for 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide?
The canonical SMILES for 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide is CC1CCS(=O)C2CCCC2N1.
What is the InChIKey of 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide?
The InChIKey is JTORWVQPCGWFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NOS/c1-7-5-6-12(11)9-4-2-3-8(9)10-7/h7-10H,2-6H2,1H3.
What are the key properties of 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide?
4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide has a molecular weight of 187.31 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b][1,4]thiazepine 1-oxide is sourced from PubChem (CID 66233532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).