O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate

C8H10F2OS — CID 57111303

IUPACO-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCC1
InChIInChI=1S/C8H10F2OS/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2
InChIKeyLACXGJUAFYZFLF-UHFFFAOYSA-N
MW192.23 g/mol
LogP2.70
Rot. Bonds2

About O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate

O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate (PubChem CID 57111303) has the molecular formula C8H10F2OS and a molecular weight of 192.23 g/mol. Its IUPAC name is O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameO-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
PubChem CID57111303
Molecular FormulaC8H10F2OS
Molecular Weight192.23 g/mol
Exact Mass192.04
IUPAC NameO-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCC1
InChIInChI=1S/C8H10F2OS/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2
InChIKeyLACXGJUAFYZFLF-UHFFFAOYSA-N
XLogP2.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate (CID 57111303) is O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate is FC(F)C(=S)OC1CC=CCC1.
What is the InChIKey of O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is LACXGJUAFYZFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2OS/c9-7(10)8(12)11-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2.
What are the key properties of O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 192.23 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 O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 57111303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).