3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine

C8H15NS — CID 70584735

IUPAC3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine
SMILESCC1CN2CCCC2CS1
InChIInChI=1S/C8H15NS/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3
InChIKeyRQRUDGXHIFGRHO-UHFFFAOYSA-N
MW157.28 g/mol
LogP1.59
Rot. Bonds

About 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine

3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine (PubChem CID 70584735) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine.

Molecular Properties

Compound Name3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine
PubChem CID70584735
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine
SMILESCC1CN2CCCC2CS1
InChIInChI=1S/C8H15NS/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3
InChIKeyRQRUDGXHIFGRHO-UHFFFAOYSA-N
XLogP1.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine?
The IUPAC name of 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine (CID 70584735) is 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine.
What is the SMILES notation for 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine?
The canonical SMILES for 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine is CC1CN2CCCC2CS1.
What is the InChIKey of 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine?
The InChIKey is RQRUDGXHIFGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NS/c1-7-5-9-4-2-3-8(9)6-10-7/h7-8H,2-6H2,1H3.
What are the key properties of 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine?
3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine has a molecular weight of 157.28 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]thiazine is sourced from PubChem (CID 70584735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).