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

C7H8F2OS — CID 19598264

IUPACS-cyclopent-2-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1C=CCC1)C(F)F
InChIInChI=1S/C7H8F2OS/c8-6(9)7(10)11-5-3-1-2-4-5/h1,3,5-6H,2,4H2
InChIKeyZXMVCXYLICQOME-UHFFFAOYSA-N
MW178.20 g/mol
LogP2.23
Rot. Bonds2

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

S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate (PubChem CID 19598264) has the molecular formula C7H8F2OS and a molecular weight of 178.20 g/mol. Its IUPAC name is S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate.

Molecular Properties

Compound NameS-cyclopent-2-en-1-yl 2,2-difluoroethanethioate
PubChem CID19598264
Molecular FormulaC7H8F2OS
Molecular Weight178.20 g/mol
Exact Mass178.03
IUPAC NameS-cyclopent-2-en-1-yl 2,2-difluoroethanethioate
SMILESO=C(SC1C=CCC1)C(F)F
InChIInChI=1S/C7H8F2OS/c8-6(9)7(10)11-5-3-1-2-4-5/h1,3,5-6H,2,4H2
InChIKeyZXMVCXYLICQOME-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 52.23
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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Related Compounds

S-cyclooct-4-en-1-yl 2,2-difluoroethanethioate
CID 56618370
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S-[(1S)-cyclohex-2-en-1-yl] N-tert-butylcarbamothioate
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N-(cyclohex-3-en-1-ylmethyl)-2,2-difluoroacetamide
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CID 55301012
(2S)-2-cyclopent-2-en-1-yl-2-hydroxyacetic acid
CID 70607167
1-cyclopent-2-en-1-ylethanone
CID 12714402
(1S,2R)-2-azaniumylcyclohex-3-ene-1-carboxylate
CID 7016464
1-[(1S)-cyclopent-2-en-1-yl]butane-2,3-dione
CID 163985438
2-N-(1,1,2,2-tetrafluoroethylsulfanyl)cyclohex-3-ene-1,2-dicarboxamide
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3-(cyclohex-2-en-1-yldisulfanyl)cyclohexene
CID 86120832

Frequently Asked Questions

What is the IUPAC name of S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate?
The IUPAC name of S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate (CID 19598264) is S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate.
What is the SMILES notation for S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate?
The canonical SMILES for S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate is O=C(SC1C=CCC1)C(F)F.
What is the InChIKey of S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate?
The InChIKey is ZXMVCXYLICQOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2OS/c8-6(9)7(10)11-5-3-1-2-4-5/h1,3,5-6H,2,4H2.
What are the key properties of S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate?
S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate has a molecular weight of 178.20 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyclopent-2-en-1-yl 2,2-difluoroethanethioate is sourced from PubChem (CID 19598264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).