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

C12H23NO3S — CID 62717712

IUPACN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C12H23NO3S/c1-2-5-13-9-12(4-6-16-10-12)11-3-7-17(14,15)8-11/h11,13H,2-10H2,1H3
InChIKeyBVRVGHIEUORVNB-UHFFFAOYSA-N
MW261.39 g/mol
LogP0.83
Rot. Bonds5

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

N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine (PubChem CID 62717712) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine
PubChem CID62717712
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(C2CCS(=O)(=O)C2)CCOC1
InChIInChI=1S/C12H23NO3S/c1-2-5-13-9-12(4-6-16-10-12)11-3-7-17(14,15)8-11/h11,13H,2-10H2,1H3
InChIKeyBVRVGHIEUORVNB-UHFFFAOYSA-N
XLogP0.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
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-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine (CID 62717712) is N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(C2CCS(=O)(=O)C2)CCOC1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is BVRVGHIEUORVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-2-5-13-9-12(4-6-16-10-12)11-3-7-17(14,15)8-11/h11,13H,2-10H2,1H3.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine?
N-[[3-(1,1-dioxothiolan-3-yl)oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 261.39 g/mol, XLogP of 0.83, 5 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]propan-1-amine is sourced from PubChem (CID 62717712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).