2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine

C9H18N2S — CID 170315339

IUPAC2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine
SMILESCNCCN1CC2CSCC2C1
InChIInChI=1S/C9H18N2S/c1-10-2-3-11-4-8-6-12-7-9(8)5-11/h8-10H,2-7H2,1H3
InChIKeyHSJPSJBRGJFRMC-UHFFFAOYSA-N
MW186.32 g/mol
LogP0.50
Rot. Bonds3

About 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine

2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine (PubChem CID 170315339) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine
PubChem CID170315339
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine
SMILESCNCCN1CC2CSCC2C1
InChIInChI=1S/C9H18N2S/c1-10-2-3-11-4-8-6-12-7-9(8)5-11/h8-10H,2-7H2,1H3
InChIKeyHSJPSJBRGJFRMC-UHFFFAOYSA-N
XLogP0.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine?
The IUPAC name of 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine (CID 170315339) is 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine is CNCCN1CC2CSCC2C1.
What is the InChIKey of 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine?
The InChIKey is HSJPSJBRGJFRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-10-2-3-11-4-8-6-12-7-9(8)5-11/h8-10H,2-7H2,1H3.
What are the key properties of 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine?
2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine has a molecular weight of 186.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrol-5-yl)-N-methylethanamine is sourced from PubChem (CID 170315339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).