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

C10H14F2OS — CID 54400991

IUPACO-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCCCC1
InChIInChI=1S/C10H14F2OS/c11-9(12)10(14)13-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2
InChIKeyVNKIOEDZEHWFNQ-UHFFFAOYSA-N
MW220.28 g/mol
LogP3.48
Rot. Bonds2

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

O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate (PubChem CID 54400991) has the molecular formula C10H14F2OS and a molecular weight of 220.28 g/mol. Its IUPAC name is O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameO-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
PubChem CID54400991
Molecular FormulaC10H14F2OS
Molecular Weight220.28 g/mol
Exact Mass220.07
IUPAC NameO-cyclooct-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCCCC1
InChIInChI=1S/C10H14F2OS/c11-9(12)10(14)13-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2
InChIKeyVNKIOEDZEHWFNQ-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 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 ≤ 53.48
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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Related Compounds

O-cyclooct-4-en-1-yl 2,2-difluoroethanethioate
CID 53818068
O-cyclooct-2-en-1-yl 2,2-difluoroethanethioate
CID 53990492
O-cyclohex-3-en-1-yl 2,2-difluoroethanethioate
CID 57111303
O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate
CID 57183479
O-cyclohept-4-en-1-yl 2,2-difluoroethanethioate
CID 57325299
3,3-Difluoro-4-methoxycyclooctene
CID 123637977
(1Z)-3,3-difluoro-4-methoxycyclooctene
CID 130391915
O-[(2Z)-cyclooct-2-en-1-yl] 2,2-difluoroethanethioate
CID 88347598

Frequently Asked Questions

What is the IUPAC name of O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate (CID 54400991) is O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate is FC(F)C(=S)OC1CC=CCCCC1.
What is the InChIKey of O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is VNKIOEDZEHWFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2OS/c11-9(12)10(14)13-8-6-4-2-1-3-5-7-8/h2,4,8-9H,1,3,5-7H2.
What are the key properties of O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate?
O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 220.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyclooct-3-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 54400991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).