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

C10H14F2OS — CID 56621451

IUPACS-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1CC=CCCCC1)C(F)F
InChIInChI=1S/C10H14F2OS/c11-9(12)10(13)14-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2
InChIKeyBRVITDLTXOWNHC-UHFFFAOYSA-N
MW220.28 g/mol
LogP3.40
Rot. Bonds2

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

S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate (PubChem CID 56621451) has the molecular formula C10H14F2OS and a molecular weight of 220.28 g/mol. Its IUPAC name is S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameS-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
PubChem CID56621451
Molecular FormulaC10H14F2OS
Molecular Weight220.28 g/mol
Exact Mass220.07
IUPAC NameS-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1CC=CCCCC1)C(F)F
InChIInChI=1S/C10H14F2OS/c11-9(12)10(13)14-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2
InChIKeyBRVITDLTXOWNHC-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 53.40
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'}

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Frequently Asked Questions

What is the IUPAC name of S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate (CID 56621451) is S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate is O=C(SC1CC=CCCCC1)C(F)F.
What is the InChIKey of S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is BRVITDLTXOWNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2OS/c11-9(12)10(13)14-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2.
What are the key properties of S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 220.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclooct-3-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 56621451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).