1-(2-fluorothian-3-yl)butane-1,3-dione

C9H13FO2S — CID 174401463

IUPAC1-(2-fluorothian-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CCCSC1F
InChIInChI=1S/C9H13FO2S/c1-6(11)5-8(12)7-3-2-4-13-9(7)10/h7,9H,2-5H2,1H3
InChIKeyGTMUHTAPLMGCLG-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.97
Rot. Bonds3

About 1-(2-fluorothian-3-yl)butane-1,3-dione

1-(2-fluorothian-3-yl)butane-1,3-dione (PubChem CID 174401463) has the molecular formula C9H13FO2S and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(2-fluorothian-3-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2-fluorothian-3-yl)butane-1,3-dione
PubChem CID174401463
Molecular FormulaC9H13FO2S
Molecular Weight204.27 g/mol
Exact Mass204.06
IUPAC Name1-(2-fluorothian-3-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CCCSC1F
InChIInChI=1S/C9H13FO2S/c1-6(11)5-8(12)7-3-2-4-13-9(7)10/h7,9H,2-5H2,1H3
InChIKeyGTMUHTAPLMGCLG-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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 1-(2-fluorothian-3-yl)butane-1,3-dione?
The IUPAC name of 1-(2-fluorothian-3-yl)butane-1,3-dione (CID 174401463) is 1-(2-fluorothian-3-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2-fluorothian-3-yl)butane-1,3-dione?
The canonical SMILES for 1-(2-fluorothian-3-yl)butane-1,3-dione is CC(=O)CC(=O)C1CCCSC1F.
What is the InChIKey of 1-(2-fluorothian-3-yl)butane-1,3-dione?
The InChIKey is GTMUHTAPLMGCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2S/c1-6(11)5-8(12)7-3-2-4-13-9(7)10/h7,9H,2-5H2,1H3.
What are the key properties of 1-(2-fluorothian-3-yl)butane-1,3-dione?
1-(2-fluorothian-3-yl)butane-1,3-dione has a molecular weight of 204.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorothian-3-yl)butane-1,3-dione is sourced from PubChem (CID 174401463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).