4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one

C11H10BrFOS — CID 83196057

IUPAC4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFOS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8H,1,5-6H2
InChIKeyVCXAQDRAHIBKQN-UHFFFAOYSA-N
MW289.17 g/mol
LogP3.06
Rot. Bonds2

About 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one

4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one (PubChem CID 83196057) has the molecular formula C11H10BrFOS and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one
PubChem CID83196057
Molecular FormulaC11H10BrFOS
Molecular Weight289.17 g/mol
Exact Mass287.96
IUPAC Name4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1cc(F)cc(Br)c1
InChIInChI=1S/C11H10BrFOS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8H,1,5-6H2
InChIKeyVCXAQDRAHIBKQN-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one (CID 83196057) is 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1cc(F)cc(Br)c1.
What is the InChIKey of 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one?
The InChIKey is VCXAQDRAHIBKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFOS/c12-9-2-7(3-10(13)4-9)1-8-5-15-6-11(8)14/h2-4,8H,1,5-6H2.
What are the key properties of 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one?
4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one has a molecular weight of 289.17 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-fluorophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).