N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine

C10H11ClFNO2S — CID 43089423

IUPACN-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C10H11ClFNO2S/c11-9-5-7(1-2-10(9)12)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyJMFMPBPAUJOEGW-UHFFFAOYSA-N
MW263.72 g/mol
LogP2.08
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine

N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine (PubChem CID 43089423) has the molecular formula C10H11ClFNO2S and a molecular weight of 263.72 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine
PubChem CID43089423
Molecular FormulaC10H11ClFNO2S
Molecular Weight263.72 g/mol
Exact Mass263.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C10H11ClFNO2S/c11-9-5-7(1-2-10(9)12)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2
InChIKeyJMFMPBPAUJOEGW-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine (CID 43089423) is N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is JMFMPBPAUJOEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClFNO2S/c11-9-5-7(1-2-10(9)12)13-8-3-4-16(14,15)6-8/h1-2,5,8,13H,3-4,6H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine?
N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 263.72 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43089423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).