1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one

C9H8ClFOS — CID 23237102

IUPAC1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one
SMILESCC(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClFOS/c1-6(12)9(11)13-8-4-2-7(10)3-5-8/h2-5,9H,1H3
InChIKeyKRMOJWZUPUDIFX-UHFFFAOYSA-N
MW218.68 g/mol
LogP3.32
Rot. Bonds3

About 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one

1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one (PubChem CID 23237102) has the molecular formula C9H8ClFOS and a molecular weight of 218.68 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one
PubChem CID23237102
Molecular FormulaC9H8ClFOS
Molecular Weight218.68 g/mol
Exact Mass218.00
IUPAC Name1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one
SMILESCC(=O)C(F)Sc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClFOS/c1-6(12)9(11)13-8-4-2-7(10)3-5-8/h2-5,9H,1H3
InChIKeyKRMOJWZUPUDIFX-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one?
The IUPAC name of 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one (CID 23237102) is 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one is CC(=O)C(F)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one?
The InChIKey is KRMOJWZUPUDIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFOS/c1-6(12)9(11)13-8-4-2-7(10)3-5-8/h2-5,9H,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one?
1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one has a molecular weight of 218.68 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfanyl-1-fluoropropan-2-one is sourced from PubChem (CID 23237102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).