N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine

C12H15ClFNO3S — CID 82726781

IUPACN-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H15ClFNO3S/c13-11-2-1-10(7-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2
InChIKeyUQJWHLFGEBSURF-UHFFFAOYSA-N
MW307.77 g/mol
LogP1.63
Rot. Bonds5

About N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine

N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 82726781) has the molecular formula C12H15ClFNO3S and a molecular weight of 307.77 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID82726781
Molecular FormulaC12H15ClFNO3S
Molecular Weight307.77 g/mol
Exact Mass307.04
IUPAC NameN-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCOc2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H15ClFNO3S/c13-11-2-1-10(7-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2
InChIKeyUQJWHLFGEBSURF-UHFFFAOYSA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 51.63
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-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine (CID 82726781) is N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCOc2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is UQJWHLFGEBSURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S/c13-11-2-1-10(7-12(11)14)18-5-4-15-9-3-6-19(16,17)8-9/h1-2,7,9,15H,3-6,8H2.
What are the key properties of N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine?
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 307.77 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenoxy)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 82726781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).