S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate

C9H12F2OS — CID 19598293

IUPACS-cyclohept-2-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1C=CCCCC1)C(F)F
InChIInChI=1S/C9H12F2OS/c10-8(11)9(12)13-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2
InChIKeyBPIIPVJZIZZEBV-UHFFFAOYSA-N
MW206.26 g/mol
LogP3.01
Rot. Bonds2

About S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate

S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate (PubChem CID 19598293) has the molecular formula C9H12F2OS and a molecular weight of 206.26 g/mol. Its IUPAC name is S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameS-cyclohept-2-en-1-yl 2,2-difluoroethanethioate
PubChem CID19598293
Molecular FormulaC9H12F2OS
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC NameS-cyclohept-2-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1C=CCCCC1)C(F)F
InChIInChI=1S/C9H12F2OS/c10-8(11)9(12)13-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2
InChIKeyBPIIPVJZIZZEBV-UHFFFAOYSA-N
XLogP3.01
TPSA17.07 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 ≤ 53.01
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-cyclohept-2-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate (CID 19598293) is S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate is O=C(SC1C=CCCCC1)C(F)F.
What is the InChIKey of S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is BPIIPVJZIZZEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2OS/c10-8(11)9(12)13-7-5-3-1-2-4-6-7/h3,5,7-8H,1-2,4,6H2.
What are the key properties of S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate?
S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 206.26 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclohept-2-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 19598293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).