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

C12H21NO2S — CID 64904122

IUPACN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-2-13-12(10-5-3-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyFLOLHTUNNDCGAH-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.51
Rot. Bonds4

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

N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (PubChem CID 64904122) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
PubChem CID64904122
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine
SMILESCCNC(C1=CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO2S/c1-2-13-12(10-5-3-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3
InChIKeyFLOLHTUNNDCGAH-UHFFFAOYSA-N
XLogP1.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine (CID 64904122) is N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is CCNC(C1=CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
The InChIKey is FLOLHTUNNDCGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-2-13-12(10-5-3-4-6-10)11-7-8-16(14,15)9-11/h5,11-13H,2-4,6-9H2,1H3.
What are the key properties of N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine?
N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine has a molecular weight of 243.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopenten-1-yl-(1,1-dioxothiolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 64904122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).