1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate

C7H8ClFO2S — CID 89415544

IUPAC1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate
SMILESC=CC(Cl)OC(=O)S[C@H](F)C=C
InChIInChI=1S/C7H8ClFO2S/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6H,1-2H2/t5?,6-/m0/s1
InChIKeyXBKAAIAAGCUHRI-GDVGLLTNSA-N
MW210.66 g/mol
LogP3.09
Rot. Bonds4

About 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate

1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate (PubChem CID 89415544) has the molecular formula C7H8ClFO2S and a molecular weight of 210.66 g/mol. Its IUPAC name is 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate.

Molecular Properties

Compound Name1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate
PubChem CID89415544
Molecular FormulaC7H8ClFO2S
Molecular Weight210.66 g/mol
Exact Mass209.99
IUPAC Name1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate
SMILESC=CC(Cl)OC(=O)S[C@H](F)C=C
InChIInChI=1S/C7H8ClFO2S/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6H,1-2H2/t5?,6-/m0/s1
InChIKeyXBKAAIAAGCUHRI-GDVGLLTNSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate?
The IUPAC name of 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate (CID 89415544) is 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate.
What is the SMILES notation for 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate?
The canonical SMILES for 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate is C=CC(Cl)OC(=O)S[C@H](F)C=C.
What is the InChIKey of 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate?
The InChIKey is XBKAAIAAGCUHRI-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H8ClFO2S/c1-3-5(8)11-7(10)12-6(9)4-2/h3-6H,1-2H2/t5?,6-/m0/s1.
What are the key properties of 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate?
1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate has a molecular weight of 210.66 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enyl [(1S)-1-fluoroprop-2-enyl]sulfanylformate is sourced from PubChem (CID 89415544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).