4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one

C9H12F2OS — CID 131071149

IUPAC4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one
SMILESO=C1CSCC1CC1CC(F)(F)C1
InChIInChI=1S/C9H12F2OS/c10-9(11)2-6(3-9)1-7-4-13-5-8(7)12/h6-7H,1-5H2
InChIKeyDVRHMUIGJYYIFX-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.35
Rot. Bonds2

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

4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one (PubChem CID 131071149) has the molecular formula C9H12F2OS and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one.

Molecular Properties

Compound Name4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one
PubChem CID131071149
Molecular FormulaC9H12F2OS
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one
SMILESO=C1CSCC1CC1CC(F)(F)C1
InChIInChI=1S/C9H12F2OS/c10-9(11)2-6(3-9)1-7-4-13-5-8(7)12/h6-7H,1-5H2
InChIKeyDVRHMUIGJYYIFX-UHFFFAOYSA-N
XLogP2.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one?
The IUPAC name of 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one (CID 131071149) is 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one.
What is the SMILES notation for 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one?
The canonical SMILES for 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one is O=C1CSCC1CC1CC(F)(F)C1.
What is the InChIKey of 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one?
The InChIKey is DVRHMUIGJYYIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2OS/c10-9(11)2-6(3-9)1-7-4-13-5-8(7)12/h6-7H,1-5H2.
What are the key properties of 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one?
4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one has a molecular weight of 206.26 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclobutyl)methyl]thiolan-3-one is sourced from PubChem (CID 131071149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).