4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one

C10H10ClFOS — CID 58139151

IUPAC4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one
SMILESO=C(CS)CCc1ccc(F)cc1Cl
InChIInChI=1S/C10H10ClFOS/c11-10-5-8(12)3-1-7(10)2-4-9(13)6-14/h1,3,5,14H,2,4,6H2
InChIKeyDSYYXFULSQHULN-UHFFFAOYSA-N
MW232.71 g/mol
LogP2.91
Rot. Bonds4

About 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one

4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one (PubChem CID 58139151) has the molecular formula C10H10ClFOS and a molecular weight of 232.71 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one
PubChem CID58139151
Molecular FormulaC10H10ClFOS
Molecular Weight232.71 g/mol
Exact Mass232.01
IUPAC Name4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one
SMILESO=C(CS)CCc1ccc(F)cc1Cl
InChIInChI=1S/C10H10ClFOS/c11-10-5-8(12)3-1-7(10)2-4-9(13)6-14/h1,3,5,14H,2,4,6H2
InChIKeyDSYYXFULSQHULN-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
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2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
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1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
1-(2-chloro-4-fluorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one (CID 58139151) is 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one is O=C(CS)CCc1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one?
The InChIKey is DSYYXFULSQHULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFOS/c11-10-5-8(12)3-1-7(10)2-4-9(13)6-14/h1,3,5,14H,2,4,6H2.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one?
4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one has a molecular weight of 232.71 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-1-sulfanylbutan-2-one is sourced from PubChem (CID 58139151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).