[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine

C12H24N2O2S — CID 103531803

IUPAC[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine
SMILESCOC1CN(C2(CN)CCCSC2)CC1OC
InChIInChI=1S/C12H24N2O2S/c1-15-10-6-14(7-11(10)16-2)12(8-13)4-3-5-17-9-12/h10-11H,3-9,13H2,1-2H3
InChIKeyLQUMTUFBPOMNAN-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.56
Rot. Bonds4

About [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine

[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine (PubChem CID 103531803) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine
PubChem CID103531803
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine
SMILESCOC1CN(C2(CN)CCCSC2)CC1OC
InChIInChI=1S/C12H24N2O2S/c1-15-10-6-14(7-11(10)16-2)12(8-13)4-3-5-17-9-12/h10-11H,3-9,13H2,1-2H3
InChIKeyLQUMTUFBPOMNAN-UHFFFAOYSA-N
XLogP0.56
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dimethoxypyrrolidin-1-yl)-4-methylcycloheptyl]methanamine
CID 103531897
1-[3-(aminomethyl)thian-3-yl]-N,N-dimethylpyrrolidin-3-amine
CID 63165977
[3-(4-ethylpiperidin-1-yl)thian-3-yl]methanamine
CID 62872027
[3-(3-methoxypyrrolidin-1-yl)thiolan-3-yl]methanamine
CID 103531486
[3-(8-azaspiro[4.5]decan-8-yl)thian-3-yl]methanamine
CID 63156792
[1-(3-methoxyazetidin-1-yl)cyclopentyl]methanamine
CID 130546872
[4-(3-methoxyazetidin-1-yl)thian-4-yl]methanamine
CID 130546873
[3-(4-piperidin-1-ylpiperidin-1-yl)thian-3-yl]methanamine
CID 62871130
[3-(1,4-oxazepan-4-yl)thian-3-yl]methanamine
CID 62986373
[3-(2,4-dimethyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
CID 114086499
[3-(3,4-dimethoxypyrrolidin-1-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]methanamine
CID 103531916
[3-(azepan-1-yl)thiolan-3-yl]methanamine
CID 24710395

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine?
The IUPAC name of [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine (CID 103531803) is [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine.
What is the SMILES notation for [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine?
The canonical SMILES for [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine is COC1CN(C2(CN)CCCSC2)CC1OC.
What is the InChIKey of [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine?
The InChIKey is LQUMTUFBPOMNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-15-10-6-14(7-11(10)16-2)12(8-13)4-3-5-17-9-12/h10-11H,3-9,13H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine?
[3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine has a molecular weight of 260.40 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxypyrrolidin-1-yl)thian-3-yl]methanamine is sourced from PubChem (CID 103531803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).