[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine

C13H24N2S — CID 115559326

IUPAC[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine
SMILESNCC1(N2CC3CCCC3C2)CCSCC1
InChIInChI=1S/C13H24N2S/c14-10-13(4-6-16-7-5-13)15-8-11-2-1-3-12(11)9-15/h11-12H,1-10,14H2
InChIKeySLMAIZWBZPJEGF-UHFFFAOYSA-N
MW240.42 g/mol
LogP1.94
Rot. Bonds2

About [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine

[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine (PubChem CID 115559326) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine.

Molecular Properties

Compound Name[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine
PubChem CID115559326
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine
SMILESNCC1(N2CC3CCCC3C2)CCSCC1
InChIInChI=1S/C13H24N2S/c14-10-13(4-6-16-7-5-13)15-8-11-2-1-3-12(11)9-15/h11-12H,1-10,14H2
InChIKeySLMAIZWBZPJEGF-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine?
The IUPAC name of [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine (CID 115559326) is [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine.
What is the SMILES notation for [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine?
The canonical SMILES for [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine is NCC1(N2CC3CCCC3C2)CCSCC1.
What is the InChIKey of [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine?
The InChIKey is SLMAIZWBZPJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c14-10-13(4-6-16-7-5-13)15-8-11-2-1-3-12(11)9-15/h11-12H,1-10,14H2.
What are the key properties of [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine?
[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine has a molecular weight of 240.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)thian-4-yl]methanamine is sourced from PubChem (CID 115559326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).