N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine

C13H27NO2S — CID 97262516

IUPACN-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine
SMILESCCC(CC)(CC)CNC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3/t12-/m1/s1
InChIKeySHOFNDRLPIYNIM-GFCCVEGCSA-N
MW261.43 g/mol
LogP2.37
Rot. Bonds7

About N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine

N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine (PubChem CID 97262516) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine.

Molecular Properties

Compound NameN-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine
PubChem CID97262516
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine
SMILESCCC(CC)(CC)CNC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3/t12-/m1/s1
InChIKeySHOFNDRLPIYNIM-GFCCVEGCSA-N
XLogP2.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine?
The IUPAC name of N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine (CID 97262516) is N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine.
What is the SMILES notation for N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine?
The canonical SMILES for N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine is CCC(CC)(CC)CNC[C@H]1CCCS1(=O)=O.
What is the InChIKey of N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine?
The InChIKey is SHOFNDRLPIYNIM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-4-13(5-2,6-3)11-14-10-12-8-7-9-17(12,15)16/h12,14H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine?
N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-2,2-diethylbutan-1-amine is sourced from PubChem (CID 97262516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).