[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone

C11H20N2OS2 — CID 120808563

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C11H20N2OS2/c1-11(7-12)2-3-13(8-11)10(14)9-6-15-4-5-16-9/h9H,2-8,12H2,1H3
InChIKeyJTSXGVHOGCOZHH-UHFFFAOYSA-N
MW260.43 g/mol
LogP1.03
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone (PubChem CID 120808563) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone
PubChem CID120808563
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone
SMILESCC1(CN)CCN(C(=O)C2CSCCS2)C1
InChIInChI=1S/C11H20N2OS2/c1-11(7-12)2-3-13(8-11)10(14)9-6-15-4-5-16-9/h9H,2-8,12H2,1H3
InChIKeyJTSXGVHOGCOZHH-UHFFFAOYSA-N
XLogP1.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone (CID 120808563) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone is CC1(CN)CCN(C(=O)C2CSCCS2)C1.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone?
The InChIKey is JTSXGVHOGCOZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-11(7-12)2-3-13(8-11)10(14)9-6-15-4-5-16-9/h9H,2-8,12H2,1H3.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone has a molecular weight of 260.43 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,4-dithian-2-yl)methanone is sourced from PubChem (CID 120808563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).