N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine

C7H14FNO2S — CID 81039416

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine
SMILESO=S1(=O)CCCC1CNCCF
InChIInChI=1S/C7H14FNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2
InChIKeyBNILJBHLLFMBAT-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.12
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine (PubChem CID 81039416) has the molecular formula C7H14FNO2S and a molecular weight of 195.26 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine
PubChem CID81039416
Molecular FormulaC7H14FNO2S
Molecular Weight195.26 g/mol
Exact Mass195.07
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine
SMILESO=S1(=O)CCCC1CNCCF
InChIInChI=1S/C7H14FNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2
InChIKeyBNILJBHLLFMBAT-UHFFFAOYSA-N
XLogP0.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine (CID 81039416) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine is O=S1(=O)CCCC1CNCCF.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine?
The InChIKey is BNILJBHLLFMBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14FNO2S/c8-3-4-9-6-7-2-1-5-12(7,10)11/h7,9H,1-6H2.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine has a molecular weight of 195.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-fluoroethanamine is sourced from PubChem (CID 81039416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).