(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one

C14H15FOS — CID 100963515

IUPAC(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one
SMILESCSC1=C(C)C(=O)[C@@](C)(F)[C@@H]1c1ccccc1
InChIInChI=1S/C14H15FOS/c1-9-12(17-3)11(14(2,15)13(9)16)10-7-5-4-6-8-10/h4-8,11H,1-3H3/t11-,14+/m1/s1
InChIKeyPAQOOPDCAHQPDM-RISCZKNCSA-N
MW250.34 g/mol
LogP3.72
Rot. Bonds2

About (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one

(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one (PubChem CID 100963515) has the molecular formula C14H15FOS and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one
PubChem CID100963515
Molecular FormulaC14H15FOS
Molecular Weight250.34 g/mol
Exact Mass250.08
IUPAC Name(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one
SMILESCSC1=C(C)C(=O)[C@@](C)(F)[C@@H]1c1ccccc1
InChIInChI=1S/C14H15FOS/c1-9-12(17-3)11(14(2,15)13(9)16)10-7-5-4-6-8-10/h4-8,11H,1-3H3/t11-,14+/m1/s1
InChIKeyPAQOOPDCAHQPDM-RISCZKNCSA-N
XLogP3.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1,3-diphenyl-1,3-dihydroindene
CID 20781734
4-hydroxy-4-methyl-5-phenylcyclopent-2-en-1-one
CID 10997780
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
(1R,4S,5S)-5-fluoro-5-(hydroxymethyl)-2-methyl-3,4-diphenylcyclopent-2-en-1-ol
CID 138979310
4-methyl-2-phenyl-3-phenylsulfanyl-2H-furan-5-one
CID 14004446
cis-(3S,4S)-3-(hydroxymethyl)-3,4,5-trimethyl-2-phenylcyclopentan-1-one
CID 59110776
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
(2S,3R,4R,5S)-2,5-dibromo-2,5-dimethyl-3,4-diphenylcyclopentan-1-one
CID 132530978
1,2,2-trimethyl-5-phenylpyrrolidin-3-one
CID 6420665
9a-hydroxy-7-methyl-9-phenyl-9H-cyclopenta[a]acenaphthylen-8-one
CID 134887884
(5R)-2-methylsulfanyl-5-phenyl-1H-pyrimidine-4,6-dione
CID 129385795
(2S,7aS)-4,6,6-trimethyl-2-phenyl-7,7a-dihydro-1,3-benzodioxol-5-one
CID 135150539

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one (CID 100963515) is (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one is CSC1=C(C)C(=O)[C@@](C)(F)[C@@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one?
The InChIKey is PAQOOPDCAHQPDM-RISCZKNCSA-N. The full InChI is InChI=1S/C14H15FOS/c1-9-12(17-3)11(14(2,15)13(9)16)10-7-5-4-6-8-10/h4-8,11H,1-3H3/t11-,14+/m1/s1.
What are the key properties of (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one?
(4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one has a molecular weight of 250.34 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-fluoro-2,5-dimethyl-3-methylsulfanyl-4-phenylcyclopent-2-en-1-one is sourced from PubChem (CID 100963515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).