2-fluoro-3-(thian-3-yl)propanoyl chloride

C8H12ClFOS — CID 105464621

IUPAC2-fluoro-3-(thian-3-yl)propanoyl chloride
SMILESO=C(Cl)C(F)CC1CCCSC1
InChIInChI=1S/C8H12ClFOS/c9-8(11)7(10)4-6-2-1-3-12-5-6/h6-7H,1-5H2
InChIKeyFXLZTOJBOUMKGS-UHFFFAOYSA-N
MW210.70 g/mol
LogP2.62
Rot. Bonds3

About 2-fluoro-3-(thian-3-yl)propanoyl chloride

2-fluoro-3-(thian-3-yl)propanoyl chloride (PubChem CID 105464621) has the molecular formula C8H12ClFOS and a molecular weight of 210.70 g/mol. Its IUPAC name is 2-fluoro-3-(thian-3-yl)propanoyl chloride.

Molecular Properties

Compound Name2-fluoro-3-(thian-3-yl)propanoyl chloride
PubChem CID105464621
Molecular FormulaC8H12ClFOS
Molecular Weight210.70 g/mol
Exact Mass210.03
IUPAC Name2-fluoro-3-(thian-3-yl)propanoyl chloride
SMILESO=C(Cl)C(F)CC1CCCSC1
InChIInChI=1S/C8H12ClFOS/c9-8(11)7(10)4-6-2-1-3-12-5-6/h6-7H,1-5H2
InChIKeyFXLZTOJBOUMKGS-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.70
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(thian-3-yl)propanoyl chloride?
The IUPAC name of 2-fluoro-3-(thian-3-yl)propanoyl chloride (CID 105464621) is 2-fluoro-3-(thian-3-yl)propanoyl chloride.
What is the SMILES notation for 2-fluoro-3-(thian-3-yl)propanoyl chloride?
The canonical SMILES for 2-fluoro-3-(thian-3-yl)propanoyl chloride is O=C(Cl)C(F)CC1CCCSC1.
What is the InChIKey of 2-fluoro-3-(thian-3-yl)propanoyl chloride?
The InChIKey is FXLZTOJBOUMKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFOS/c9-8(11)7(10)4-6-2-1-3-12-5-6/h6-7H,1-5H2.
What are the key properties of 2-fluoro-3-(thian-3-yl)propanoyl chloride?
2-fluoro-3-(thian-3-yl)propanoyl chloride has a molecular weight of 210.70 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(thian-3-yl)propanoyl chloride is sourced from PubChem (CID 105464621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).