1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one

C11H11FOS — CID 79189606

IUPAC1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C11H11FOS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyISPAIMDYZFDZBA-UHFFFAOYSA-N
MW210.27 g/mol
LogP3.06
Rot. Bonds4

About 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one

1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one (PubChem CID 79189606) has the molecular formula C11H11FOS and a molecular weight of 210.27 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
PubChem CID79189606
Molecular FormulaC11H11FOS
Molecular Weight210.27 g/mol
Exact Mass210.05
IUPAC Name1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C11H11FOS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyISPAIMDYZFDZBA-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one (CID 79189606) is 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one is C=C(C)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one?
The InChIKey is ISPAIMDYZFDZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FOS/c1-8(2)11(13)7-14-10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one?
1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one has a molecular weight of 210.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-3-methylbut-3-en-2-one is sourced from PubChem (CID 79189606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).