N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine

C13H27NO3S — CID 55106737

IUPACN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
SMILESCCCCOCCC1(CNCC)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-3-5-8-17-9-6-13(11-14-4-2)7-10-18(15,16)12-13/h14H,3-12H2,1-2H3
InChIKeyVLDGHIVDIAKLCJ-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.61
Rot. Bonds9

About N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine

N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine (PubChem CID 55106737) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
PubChem CID55106737
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC NameN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine
SMILESCCCCOCCC1(CNCC)CCS(=O)(=O)C1
InChIInChI=1S/C13H27NO3S/c1-3-5-8-17-9-6-13(11-14-4-2)7-10-18(15,16)12-13/h14H,3-12H2,1-2H3
InChIKeyVLDGHIVDIAKLCJ-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine (CID 55106737) is N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine is CCCCOCCC1(CNCC)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine?
The InChIKey is VLDGHIVDIAKLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-5-8-17-9-6-13(11-14-4-2)7-10-18(15,16)12-13/h14H,3-12H2,1-2H3.
What are the key properties of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine?
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine has a molecular weight of 277.43 g/mol, XLogP of 1.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 55106737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).