2-fluoro-1-(thian-2-yl)butane-1,3-dione

C9H13FO2S — CID 151070272

IUPAC2-fluoro-1-(thian-2-yl)butane-1,3-dione
SMILESCC(=O)C(F)C(=O)C1CCCCS1
InChIInChI=1S/C9H13FO2S/c1-6(11)8(10)9(12)7-4-2-3-5-13-7/h7-8H,2-5H2,1H3
InChIKeyMHZKWGXGUHNBAI-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.77
Rot. Bonds3

About 2-fluoro-1-(thian-2-yl)butane-1,3-dione

2-fluoro-1-(thian-2-yl)butane-1,3-dione (PubChem CID 151070272) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-fluoro-1-(thian-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name2-fluoro-1-(thian-2-yl)butane-1,3-dione
PubChem CID151070272
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name2-fluoro-1-(thian-2-yl)butane-1,3-dione
SMILESCC(=O)C(F)C(=O)C1CCCCS1
InChIInChI=1S/C9H13FO2S/c1-6(11)8(10)9(12)7-4-2-3-5-13-7/h7-8H,2-5H2,1H3
InChIKeyMHZKWGXGUHNBAI-UHFFFAOYSA-N
XLogP1.77
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(thian-2-yl)butane-1,3-dione?
The IUPAC name of 2-fluoro-1-(thian-2-yl)butane-1,3-dione (CID 151070272) is 2-fluoro-1-(thian-2-yl)butane-1,3-dione.
What is the SMILES notation for 2-fluoro-1-(thian-2-yl)butane-1,3-dione?
The canonical SMILES for 2-fluoro-1-(thian-2-yl)butane-1,3-dione is CC(=O)C(F)C(=O)C1CCCCS1.
What is the InChIKey of 2-fluoro-1-(thian-2-yl)butane-1,3-dione?
The InChIKey is MHZKWGXGUHNBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-6(11)8(10)9(12)7-4-2-3-5-13-7/h7-8H,2-5H2,1H3.
What are the key properties of 2-fluoro-1-(thian-2-yl)butane-1,3-dione?
2-fluoro-1-(thian-2-yl)butane-1,3-dione has a molecular weight of 204.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(thian-2-yl)butane-1,3-dione is sourced from PubChem (CID 151070272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).