3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one

C10H15NOS — CID 14593302

IUPAC3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESCC1=CC(=O)N2CCCCC2SC1
InChIInChI=1S/C10H15NOS/c1-8-6-9(12)11-5-3-2-4-10(11)13-7-8/h6,10H,2-5,7H2,1H3
InChIKeyARIBKNNUXVVUIM-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.02
Rot. Bonds

About 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one

3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one (PubChem CID 14593302) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one.

Molecular Properties

Compound Name3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one
PubChem CID14593302
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC Name3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one
SMILESCC1=CC(=O)N2CCCCC2SC1
InChIInChI=1S/C10H15NOS/c1-8-6-9(12)11-5-3-2-4-10(11)13-7-8/h6,10H,2-5,7H2,1H3
InChIKeyARIBKNNUXVVUIM-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one?
The IUPAC name of 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one (CID 14593302) is 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one.
What is the SMILES notation for 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one?
The canonical SMILES for 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one is CC1=CC(=O)N2CCCCC2SC1.
What is the InChIKey of 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one?
The InChIKey is ARIBKNNUXVVUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-8-6-9(12)11-5-3-2-4-10(11)13-7-8/h6,10H,2-5,7H2,1H3.
What are the key properties of 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one?
3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one has a molecular weight of 197.30 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,7,8,9,10,10a-hexahydropyrido[2,1-b][1,3]thiazepin-5-one is sourced from PubChem (CID 14593302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).