4-[(2,3-difluorophenyl)methyl]thiolan-3-one

C11H10F2OS — CID 83196682

IUPAC4-[(2,3-difluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2OS/c12-9-3-1-2-7(11(9)13)4-8-5-15-6-10(8)14/h1-3,8H,4-6H2
InChIKeyMKPIEYIDIFJVRW-UHFFFAOYSA-N
MW228.26 g/mol
LogP2.44
Rot. Bonds2

About 4-[(2,3-difluorophenyl)methyl]thiolan-3-one

4-[(2,3-difluorophenyl)methyl]thiolan-3-one (PubChem CID 83196682) has the molecular formula C11H10F2OS and a molecular weight of 228.26 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methyl]thiolan-3-one
PubChem CID83196682
Molecular FormulaC11H10F2OS
Molecular Weight228.26 g/mol
Exact Mass228.04
IUPAC Name4-[(2,3-difluorophenyl)methyl]thiolan-3-one
SMILESO=C1CSCC1Cc1cccc(F)c1F
InChIInChI=1S/C11H10F2OS/c12-9-3-1-2-7(11(9)13)4-8-5-15-6-10(8)14/h1-3,8H,4-6H2
InChIKeyMKPIEYIDIFJVRW-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(2,3-difluorophenyl)methyl]thiolan-3-one (CID 83196682) is 4-[(2,3-difluorophenyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(2,3-difluorophenyl)methyl]thiolan-3-one is O=C1CSCC1Cc1cccc(F)c1F.
What is the InChIKey of 4-[(2,3-difluorophenyl)methyl]thiolan-3-one?
The InChIKey is MKPIEYIDIFJVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2OS/c12-9-3-1-2-7(11(9)13)4-8-5-15-6-10(8)14/h1-3,8H,4-6H2.
What are the key properties of 4-[(2,3-difluorophenyl)methyl]thiolan-3-one?
4-[(2,3-difluorophenyl)methyl]thiolan-3-one has a molecular weight of 228.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methyl]thiolan-3-one is sourced from PubChem (CID 83196682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).