1-chloro-1-fluoro-3-sulfanylbutan-2-one

C4H6ClFOS — CID 166816134

IUPAC1-chloro-1-fluoro-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)C(F)Cl
InChIInChI=1S/C4H6ClFOS/c1-2(8)3(7)4(5)6/h2,4,8H,1H3
InChIKeyQQYWNCAFBYWAPH-UHFFFAOYSA-N
MW156.61 g/mol
LogP1.41
Rot. Bonds2

About 1-chloro-1-fluoro-3-sulfanylbutan-2-one

1-chloro-1-fluoro-3-sulfanylbutan-2-one (PubChem CID 166816134) has the molecular formula C4H6ClFOS and a molecular weight of 156.61 g/mol. Its IUPAC name is 1-chloro-1-fluoro-3-sulfanylbutan-2-one.

Molecular Properties

Compound Name1-chloro-1-fluoro-3-sulfanylbutan-2-one
PubChem CID166816134
Molecular FormulaC4H6ClFOS
Molecular Weight156.61 g/mol
Exact Mass155.98
IUPAC Name1-chloro-1-fluoro-3-sulfanylbutan-2-one
SMILESCC(S)C(=O)C(F)Cl
InChIInChI=1S/C4H6ClFOS/c1-2(8)3(7)4(5)6/h2,4,8H,1H3
InChIKeyQQYWNCAFBYWAPH-UHFFFAOYSA-N
XLogP1.41
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.61
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-fluoro-3-sulfanylbutan-2-one?
The IUPAC name of 1-chloro-1-fluoro-3-sulfanylbutan-2-one (CID 166816134) is 1-chloro-1-fluoro-3-sulfanylbutan-2-one.
What is the SMILES notation for 1-chloro-1-fluoro-3-sulfanylbutan-2-one?
The canonical SMILES for 1-chloro-1-fluoro-3-sulfanylbutan-2-one is CC(S)C(=O)C(F)Cl.
What is the InChIKey of 1-chloro-1-fluoro-3-sulfanylbutan-2-one?
The InChIKey is QQYWNCAFBYWAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6ClFOS/c1-2(8)3(7)4(5)6/h2,4,8H,1H3.
What are the key properties of 1-chloro-1-fluoro-3-sulfanylbutan-2-one?
1-chloro-1-fluoro-3-sulfanylbutan-2-one has a molecular weight of 156.61 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-fluoro-3-sulfanylbutan-2-one is sourced from PubChem (CID 166816134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).