N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine

C14H27NO3S — CID 55106981

IUPACN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine
SMILESCCCCOCCC1(CNC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C14H27NO3S/c1-2-3-8-18-9-6-14(11-15-13-4-5-13)7-10-19(16,17)12-14/h13,15H,2-12H2,1H3
InChIKeyWUIIMKVWJVACBB-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.75
Rot. Bonds9

About N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine

N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine (PubChem CID 55106981) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine
PubChem CID55106981
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC NameN-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine
SMILESCCCCOCCC1(CNC2CC2)CCS(=O)(=O)C1
InChIInChI=1S/C14H27NO3S/c1-2-3-8-18-9-6-14(11-15-13-4-5-13)7-10-19(16,17)12-14/h13,15H,2-12H2,1H3
InChIKeyWUIIMKVWJVACBB-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.75
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-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine (CID 55106981) is N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine is CCCCOCCC1(CNC2CC2)CCS(=O)(=O)C1.
What is the InChIKey of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine?
The InChIKey is WUIIMKVWJVACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-2-3-8-18-9-6-14(11-15-13-4-5-13)7-10-19(16,17)12-14/h13,15H,2-12H2,1H3.
What are the key properties of N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine?
N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine has a molecular weight of 289.44 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-butoxyethyl)-1,1-dioxothiolan-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 55106981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).