5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one

C12H12F2OS — CID 141158364

IUPAC5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one
SMILESCC1SC(Cc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C12H12F2OS/c1-7-12(15)6-9(16-7)4-8-2-3-10(13)11(14)5-8/h2-3,5,7,9H,4,6H2,1H3
InChIKeyUWPAKKSJPXXGTL-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.97
Rot. Bonds2

About 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one

5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one (PubChem CID 141158364) has the molecular formula C12H12F2OS and a molecular weight of 242.29 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one
PubChem CID141158364
Molecular FormulaC12H12F2OS
Molecular Weight242.29 g/mol
Exact Mass242.06
IUPAC Name5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one
SMILESCC1SC(Cc2ccc(F)c(F)c2)CC1=O
InChIInChI=1S/C12H12F2OS/c1-7-12(15)6-9(16-7)4-8-2-3-10(13)11(14)5-8/h2-3,5,7,9H,4,6H2,1H3
InChIKeyUWPAKKSJPXXGTL-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one (CID 141158364) is 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one is CC1SC(Cc2ccc(F)c(F)c2)CC1=O.
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one?
The InChIKey is UWPAKKSJPXXGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2OS/c1-7-12(15)6-9(16-7)4-8-2-3-10(13)11(14)5-8/h2-3,5,7,9H,4,6H2,1H3.
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one?
5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one has a molecular weight of 242.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-2-methylthiolan-3-one is sourced from PubChem (CID 141158364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).