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

C11H21NO3S — CID 60708649

IUPACN-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCCOCC2CC2)C1
InChIInChI=1S/C11H21NO3S/c13-16(14)7-4-11(9-16)12-5-1-6-15-8-10-2-3-10/h10-12H,1-9H2
InChIKeyGYOFHEDAGIRZCT-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.58
Rot. Bonds7

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

N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine (PubChem CID 60708649) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine
PubChem CID60708649
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC NameN-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCCOCC2CC2)C1
InChIInChI=1S/C11H21NO3S/c13-16(14)7-4-11(9-16)12-5-1-6-15-8-10-2-3-10/h10-12H,1-9H2
InChIKeyGYOFHEDAGIRZCT-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.58
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-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine (CID 60708649) is N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCCOCC2CC2)C1.
What is the InChIKey of N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine?
The InChIKey is GYOFHEDAGIRZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c13-16(14)7-4-11(9-16)12-5-1-6-15-8-10-2-3-10/h10-12H,1-9H2.
What are the key properties of N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine?
N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine has a molecular weight of 247.36 g/mol, XLogP of 0.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylmethoxy)propyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60708649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).