3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one

C7H11FOS — CID 155207459

IUPAC3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one
SMILESCC(C)(CF)C(=O)C1CS1
InChIInChI=1S/C7H11FOS/c1-7(2,4-8)6(9)5-3-10-5/h5H,3-4H2,1-2H3
InChIKeyVWUQJLYUZYEAPX-UHFFFAOYSA-N
MW162.23 g/mol
LogP1.67
Rot. Bonds3

About 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one

3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one (PubChem CID 155207459) has the molecular formula C7H11FOS and a molecular weight of 162.23 g/mol. Its IUPAC name is 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one.

Molecular Properties

Compound Name3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one
PubChem CID155207459
Molecular FormulaC7H11FOS
Molecular Weight162.23 g/mol
Exact Mass162.05
IUPAC Name3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one
SMILESCC(C)(CF)C(=O)C1CS1
InChIInChI=1S/C7H11FOS/c1-7(2,4-8)6(9)5-3-10-5/h5H,3-4H2,1-2H3
InChIKeyVWUQJLYUZYEAPX-UHFFFAOYSA-N
XLogP1.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3,3-Dimethyl-4-fluoro-1-methylthio-butan-2-one
CID 12897267
4-Fluoro-3,3-dimethyl-4-methylsulfanylbutan-2-one
CID 88767277
1-Tert-butylsulfanyl-2-fluoro-4,4-dimethylpentan-3-one
CID 176697697

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one?
The IUPAC name of 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one (CID 155207459) is 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one.
What is the SMILES notation for 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one?
The canonical SMILES for 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one is CC(C)(CF)C(=O)C1CS1.
What is the InChIKey of 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one?
The InChIKey is VWUQJLYUZYEAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FOS/c1-7(2,4-8)6(9)5-3-10-5/h5H,3-4H2,1-2H3.
What are the key properties of 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one?
3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one has a molecular weight of 162.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2,2-dimethyl-1-(thiiran-2-yl)propan-1-one is sourced from PubChem (CID 155207459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).