S-[(3,3-difluorocyclopentyl)methyl] ethanethioate

C8H12F2OS — CID 119030898

IUPACS-[(3,3-difluorocyclopentyl)methyl] ethanethioate
SMILESCC(=O)SCC1CCC(F)(F)C1
InChIInChI=1S/C8H12F2OS/c1-6(11)12-5-7-2-3-8(9,10)4-7/h7H,2-5H2,1H3
InChIKeySYSWMYVTENQVIN-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.70
Rot. Bonds2

About S-[(3,3-difluorocyclopentyl)methyl] ethanethioate

S-[(3,3-difluorocyclopentyl)methyl] ethanethioate (PubChem CID 119030898) has the molecular formula C8H12F2OS and a molecular weight of 194.25 g/mol. Its IUPAC name is S-[(3,3-difluorocyclopentyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(3,3-difluorocyclopentyl)methyl] ethanethioate
PubChem CID119030898
Molecular FormulaC8H12F2OS
Molecular Weight194.25 g/mol
Exact Mass194.06
IUPAC NameS-[(3,3-difluorocyclopentyl)methyl] ethanethioate
SMILESCC(=O)SCC1CCC(F)(F)C1
InChIInChI=1S/C8H12F2OS/c1-6(11)12-5-7-2-3-8(9,10)4-7/h7H,2-5H2,1H3
InChIKeySYSWMYVTENQVIN-UHFFFAOYSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[(3,3-difluorocyclopentyl)methyl] ethanethioate?
The IUPAC name of S-[(3,3-difluorocyclopentyl)methyl] ethanethioate (CID 119030898) is S-[(3,3-difluorocyclopentyl)methyl] ethanethioate.
What is the SMILES notation for S-[(3,3-difluorocyclopentyl)methyl] ethanethioate?
The canonical SMILES for S-[(3,3-difluorocyclopentyl)methyl] ethanethioate is CC(=O)SCC1CCC(F)(F)C1.
What is the InChIKey of S-[(3,3-difluorocyclopentyl)methyl] ethanethioate?
The InChIKey is SYSWMYVTENQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2OS/c1-6(11)12-5-7-2-3-8(9,10)4-7/h7H,2-5H2,1H3.
What are the key properties of S-[(3,3-difluorocyclopentyl)methyl] ethanethioate?
S-[(3,3-difluorocyclopentyl)methyl] ethanethioate has a molecular weight of 194.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3,3-difluorocyclopentyl)methyl] ethanethioate is sourced from PubChem (CID 119030898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).