(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone

C16H19FOS — CID 10564563

IUPAC(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone
SMILESCS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FOS/c1-10-9-16(3,15(19-4)11(10)2)14(18)12-5-7-13(17)8-6-12/h5-8,15H,9H2,1-4H3/t15-,16+/m0/s1
InChIKeyMTXPRCBBFUJYLR-JKSUJKDBSA-N
MW278.39 g/mol
LogP4.49
Rot. Bonds3

About (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone

(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone (PubChem CID 10564563) has the molecular formula C16H19FOS and a molecular weight of 278.39 g/mol. Its IUPAC name is (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone
PubChem CID10564563
Molecular FormulaC16H19FOS
Molecular Weight278.39 g/mol
Exact Mass278.11
IUPAC Name(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone
SMILESCS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19FOS/c1-10-9-16(3,15(19-4)11(10)2)14(18)12-5-7-13(17)8-6-12/h5-8,15H,9H2,1-4H3/t15-,16+/m0/s1
InChIKeyMTXPRCBBFUJYLR-JKSUJKDBSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone (CID 10564563) is (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone is CS[C@H]1C(C)=C(C)C[C@]1(C)C(=O)c1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone?
The InChIKey is MTXPRCBBFUJYLR-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H19FOS/c1-10-9-16(3,15(19-4)11(10)2)14(18)12-5-7-13(17)8-6-12/h5-8,15H,9H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone?
(4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone has a molecular weight of 278.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(1R,2S)-1,3,4-trimethyl-2-methylsulfanylcyclopent-3-en-1-yl]methanone is sourced from PubChem (CID 10564563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).