N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine

C11H23NO3S — CID 60708707

IUPACN-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)COCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO3S/c1-10(2)8-15-6-3-5-12-11-4-7-16(13,14)9-11/h10-12H,3-9H2,1-2H3
InChIKeyIZYNCBWWRVJFDB-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.83
Rot. Bonds7

About N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine

N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine (PubChem CID 60708707) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine
PubChem CID60708707
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC NameN-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine
SMILESCC(C)COCCCNC1CCS(=O)(=O)C1
InChIInChI=1S/C11H23NO3S/c1-10(2)8-15-6-3-5-12-11-4-7-16(13,14)9-11/h10-12H,3-9H2,1-2H3
InChIKeyIZYNCBWWRVJFDB-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.83
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-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine (CID 60708707) is N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine is CC(C)COCCCNC1CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IZYNCBWWRVJFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)8-15-6-3-5-12-11-4-7-16(13,14)9-11/h10-12H,3-9H2,1-2H3.
What are the key properties of N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine?
N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine has a molecular weight of 249.38 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60708707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).