(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane

C10H11BrFNO3S — CID 135227079

IUPAC(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC1OCCO1)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO3S/c11-8-5-7(1-2-9(8)12)17(13,14)6-10-15-3-4-16-10/h1-2,5,10,13H,3-4,6H2
InChIKeyHPQDEEBJEWIKSL-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.37
Rot. Bonds3

About (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane

(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane (PubChem CID 135227079) has the molecular formula C10H11BrFNO3S and a molecular weight of 324.17 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane
PubChem CID135227079
Molecular FormulaC10H11BrFNO3S
Molecular Weight324.17 g/mol
Exact Mass322.96
IUPAC Name(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC1OCCO1)c1ccc(F)c(Br)c1
InChIInChI=1S/C10H11BrFNO3S/c11-8-5-7(1-2-9(8)12)17(13,14)6-10-15-3-4-16-10/h1-2,5,10,13H,3-4,6H2
InChIKeyHPQDEEBJEWIKSL-UHFFFAOYSA-N
XLogP2.37
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 23156709
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CID 64635493
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CID 64635624
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CID 64637569
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CID 64637896
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CID 66223263

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane?
The IUPAC name of (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane (CID 135227079) is (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC1OCCO1)c1ccc(F)c(Br)c1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane?
The InChIKey is HPQDEEBJEWIKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3S/c11-8-5-7(1-2-9(8)12)17(13,14)6-10-15-3-4-16-10/h1-2,5,10,13H,3-4,6H2.
What are the key properties of (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane?
(3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane has a molecular weight of 324.17 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(1,3-dioxolan-2-ylmethyl)-imino-oxo-λ6-sulfane is sourced from PubChem (CID 135227079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).