N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine

C12H21NO3S — CID 55111673

IUPACN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCC(C2(CNC3CC3)CCOC2)C1
InChIInChI=1S/C12H21NO3S/c14-17(15)6-3-10(7-17)12(4-5-16-9-12)8-13-11-1-2-11/h10-11,13H,1-9H2
InChIKeyDTKPQZNGPDSMFE-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.58
Rot. Bonds4

About N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine

N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine (PubChem CID 55111673) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine
PubChem CID55111673
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine
SMILESO=S1(=O)CCC(C2(CNC3CC3)CCOC2)C1
InChIInChI=1S/C12H21NO3S/c14-17(15)6-3-10(7-17)12(4-5-16-9-12)8-13-11-1-2-11/h10-11,13H,1-9H2
InChIKeyDTKPQZNGPDSMFE-UHFFFAOYSA-N
XLogP0.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine (CID 55111673) is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine is O=S1(=O)CCC(C2(CNC3CC3)CCOC2)C1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine?
The InChIKey is DTKPQZNGPDSMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c14-17(15)6-3-10(7-17)12(4-5-16-9-12)8-13-11-1-2-11/h10-11,13H,1-9H2.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine?
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine has a molecular weight of 259.37 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 55111673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).