3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide

C16H31NO2S — CID 163824192

IUPAC3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide
SMILESCCC(CCN1CCC(CC)C1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-3-14(11-16-7-10-20(18,19)13-16)5-8-17-9-6-15(4-2)12-17/h14-16H,3-13H2,1-2H3
InChIKeyNXZYDUKXUQZESI-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.96
Rot. Bonds7

About 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide

3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide (PubChem CID 163824192) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide
PubChem CID163824192
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide
SMILESCCC(CCN1CCC(CC)C1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C16H31NO2S/c1-3-14(11-16-7-10-20(18,19)13-16)5-8-17-9-6-15(4-2)12-17/h14-16H,3-13H2,1-2H3
InChIKeyNXZYDUKXUQZESI-UHFFFAOYSA-N
XLogP2.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylpentyl)-1-methylazetidine
CID 142104566
[1-[(1,1-dioxothiolan-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 64867746
1-(1,1-dioxothiolan-3-yl)-N-propylpentan-2-amine
CID 61058899
N-[2-(4-ethylpiperidin-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 55089467
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylcyclohexyl)-N-methylethanamine
CID 105155339
1-(1,1-dioxothiolan-3-yl)-N,3-dimethylhexan-2-amine
CID 107893846
2-(1,1-dioxothiolan-3-yl)-1-(3-ethyltriazol-4-yl)ethanamine
CID 114213581
N-[(1,1-dioxothiolan-3-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 55101098
1-(1,1-dioxothiolan-3-yl)dodecan-2-amine
CID 105138148
amino-[2-(3-ethylpyrrolidin-1-yl)ethylamino]methanol
CID 142001257
1,3-diethylpyrrolidine;ethane
CID 145103245
3-ethyl-1-methylpyrrolidine;methane
CID 161184146

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide (CID 163824192) is 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide is CCC(CCN1CCC(CC)C1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide?
The InChIKey is NXZYDUKXUQZESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-3-14(11-16-7-10-20(18,19)13-16)5-8-17-9-6-15(4-2)12-17/h14-16H,3-13H2,1-2H3.
What are the key properties of 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide?
3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide has a molecular weight of 301.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-(3-ethylpyrrolidin-1-yl)butyl]thiolane 1,1-dioxide is sourced from PubChem (CID 163824192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).