3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide

C13H25NO3S — CID 117270596

IUPAC3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide
SMILESCOCC1(C)CC(CC2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C13H25NO3S/c1-13(10-17-2)7-12(8-14-13)6-11-4-3-5-18(15,16)9-11/h11-12,14H,3-10H2,1-2H3
InChIKeyGCYJOHIYAGTIOQ-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.22
Rot. Bonds4

About 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide

3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide (PubChem CID 117270596) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide
PubChem CID117270596
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide
SMILESCOCC1(C)CC(CC2CCCS(=O)(=O)C2)CN1
InChIInChI=1S/C13H25NO3S/c1-13(10-17-2)7-12(8-14-13)6-11-4-3-5-18(15,16)9-11/h11-12,14H,3-10H2,1-2H3
InChIKeyGCYJOHIYAGTIOQ-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclobutyl-2-(methoxymethyl)-2-methylpyrrolidine
CID 117270860
4-cyclopropyl-2-(methoxymethyl)-2-methylpyrrolidine
CID 117270856
3-[2-(2-ethylpiperidin-2-yl)ethyl]thiane 1,1-dioxide
CID 117271660
2-(methoxymethyl)-2-methyl-4-(1-methylpyrrolidin-3-yl)pyrrolidine
CID 117270356
methyl 4-[(1,1-dioxothiolan-2-yl)methyl]-2-methylpyrrolidine-2-carboxylate
CID 117270040
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
3-[(5-methyl-1,3-oxazinan-2-yl)methyl]thiane 1,1-dioxide;hydrochloride
CID 117226654
[2-[(1,1-dioxothian-3-yl)methyl]piperidin-2-yl]methanol
CID 115103670
(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
3-(1,3-oxazolidin-2-ylmethyl)thiane 1,1-dioxide
CID 117225725
[2-methyl-4-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 117270438
1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine
CID 115074208

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide?
The IUPAC name of 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide (CID 117270596) is 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide.
What is the SMILES notation for 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide?
The canonical SMILES for 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide is COCC1(C)CC(CC2CCCS(=O)(=O)C2)CN1.
What is the InChIKey of 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide?
The InChIKey is GCYJOHIYAGTIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-13(10-17-2)7-12(8-14-13)6-11-4-3-5-18(15,16)9-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide?
3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide has a molecular weight of 275.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(methoxymethyl)-5-methylpyrrolidin-3-yl]methyl]thiane 1,1-dioxide is sourced from PubChem (CID 117270596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).