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

C8H10F2OS — CID 19598283

IUPACS-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1CC=CCC1)C(F)F
InChIInChI=1S/C8H10F2OS/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2
InChIKeyBTSXHQVUYRELDP-UHFFFAOYSA-N
MW192.23 g/mol
LogP2.62
Rot. Bonds2

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

S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate (PubChem CID 19598283) has the molecular formula C8H10F2OS and a molecular weight of 192.23 g/mol. Its IUPAC name is S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameS-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
PubChem CID19598283
Molecular FormulaC8H10F2OS
Molecular Weight192.23 g/mol
Exact Mass192.04
IUPAC NameS-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1CC=CCC1)C(F)F
InChIInChI=1S/C8H10F2OS/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2
InChIKeyBTSXHQVUYRELDP-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 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 ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate (CID 19598283) is S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate is O=C(SC1CC=CCC1)C(F)F.
What is the InChIKey of S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is BTSXHQVUYRELDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2OS/c9-7(10)8(11)12-6-4-2-1-3-5-6/h1-2,6-7H,3-5H2.
What are the key properties of S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate?
S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 192.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohex-3-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 19598283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).