4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide

C13H25NO2S — CID 117271412

IUPAC4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide
SMILESCCC1(CCC2CCS(=O)(=O)CC2)CCCN1
InChIInChI=1S/C13H25NO2S/c1-2-13(7-3-9-14-13)8-4-12-5-10-17(15,16)11-6-12/h12,14H,2-11H2,1H3
InChIKeyHSEFUTUKMZQXLW-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.12
Rot. Bonds4

About 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide

4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide (PubChem CID 117271412) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide
PubChem CID117271412
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide
SMILESCCC1(CCC2CCS(=O)(=O)CC2)CCCN1
InChIInChI=1S/C13H25NO2S/c1-2-13(7-3-9-14-13)8-4-12-5-10-17(15,16)11-6-12/h12,14H,2-11H2,1H3
InChIKeyHSEFUTUKMZQXLW-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-ethylpiperidin-2-yl)ethyl]thiolane 1,1-dioxide
CID 117271576
3-[2-(2-ethylpiperidin-2-yl)ethyl]thiane 1,1-dioxide
CID 117271660
4-[2-(2-ethylpyrrolidin-2-yl)ethyl]-1-methylpiperidine
CID 117271420
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-amine
CID 115074188
1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-ol
CID 115073699
2-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine
CID 117271626
2-ethyl-2-pentylazepane
CID 79116798
2-(cyclopropylmethyl)-2-propylpyrrolidine
CID 66465576
1-cyclopropyl-N-[(2-ethylpyrrolidin-2-yl)methyl]-N-methylmethanamine
CID 83073465
2,2-dipropylpyrrolidine
CID 13332418
2-ethyl-2-[(3-methylcyclohexyl)methyl]pyrrolidine
CID 104688234
1-cyclobutyl-N-[(2-ethylpyrrolidin-2-yl)methyl]-N-methylmethanamine
CID 83073335

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide?
The IUPAC name of 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide (CID 117271412) is 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide is CCC1(CCC2CCS(=O)(=O)CC2)CCCN1.
What is the InChIKey of 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide?
The InChIKey is HSEFUTUKMZQXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-2-13(7-3-9-14-13)8-4-12-5-10-17(15,16)11-6-12/h12,14H,2-11H2,1H3.
What are the key properties of 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide?
4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide has a molecular weight of 259.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-ethylpyrrolidin-2-yl)ethyl]thiane 1,1-dioxide is sourced from PubChem (CID 117271412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).