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

C9H12F2OS — CID 57183479

IUPACO-cyclohept-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCCC1
InChIInChI=1S/C9H12F2OS/c10-8(11)9(13)12-7-5-3-1-2-4-6-7/h1,3,7-8H,2,4-6H2
InChIKeyWLLJUIAEHSZXBI-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.09
Rot. Bonds2

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

O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate (PubChem CID 57183479) has the molecular formula C9H12F2OS and a molecular weight of 206.26 g/mol. Its IUPAC name is O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameO-cyclohept-3-en-1-yl 2,2-difluoroethanethioate
PubChem CID57183479
Molecular FormulaC9H12F2OS
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC NameO-cyclohept-3-en-1-yl 2,2-difluoroethanethioate
SMILESFC(F)C(=S)OC1CC=CCCC1
InChIInChI=1S/C9H12F2OS/c10-8(11)9(13)12-7-5-3-1-2-4-6-7/h1,3,7-8H,2,4-6H2
InChIKeyWLLJUIAEHSZXBI-UHFFFAOYSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.09
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-cyclohept-3-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate (CID 57183479) is O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate is FC(F)C(=S)OC1CC=CCCC1.
What is the InChIKey of O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is WLLJUIAEHSZXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2OS/c10-8(11)9(13)12-7-5-3-1-2-4-6-7/h1,3,7-8H,2,4-6H2.
What are the key properties of O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate?
O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 206.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyclohept-3-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 57183479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).