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

C12H25NO3S — CID 54955933

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-11(2)3-6-16-7-5-13-9-12-4-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyXPDMTXSRNONZHQ-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.07
Rot. Bonds8

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

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 54955933) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID54955933
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCC(C)CCOCCNCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-11(2)3-6-16-7-5-13-9-12-4-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyXPDMTXSRNONZHQ-UHFFFAOYSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.07
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-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine (CID 54955933) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine is CC(C)CCOCCNCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is XPDMTXSRNONZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-11(2)3-6-16-7-5-13-9-12-4-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 263.40 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 54955933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).