N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine

C11H13BrFNO2S — CID 103275884

IUPACN-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)c(Br)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrFNO2S/c1-7-4-10(13)9(12)5-11(7)14-8-2-3-17(15,16)6-8/h4-5,8,14H,2-3,6H2,1H3
InChIKeyCKKVFESODBYYEV-UHFFFAOYSA-N
MW322.20 g/mol
LogP2.50
Rot. Bonds2

About N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine

N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine (PubChem CID 103275884) has the molecular formula C11H13BrFNO2S and a molecular weight of 322.20 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine
PubChem CID103275884
Molecular FormulaC11H13BrFNO2S
Molecular Weight322.20 g/mol
Exact Mass320.98
IUPAC NameN-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine
SMILESCc1cc(F)c(Br)cc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrFNO2S/c1-7-4-10(13)9(12)5-11(7)14-8-2-3-17(15,16)6-8/h4-5,8,14H,2-3,6H2,1H3
InChIKeyCKKVFESODBYYEV-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine (CID 103275884) is N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine is Cc1cc(F)c(Br)cc1NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine?
The InChIKey is CKKVFESODBYYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2S/c1-7-4-10(13)9(12)5-11(7)14-8-2-3-17(15,16)6-8/h4-5,8,14H,2-3,6H2,1H3.
What are the key properties of N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine?
N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine has a molecular weight of 322.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-methylphenyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 103275884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).