1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one

C10H11F3OS — CID 166440755

IUPAC1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one
SMILESC=C(SC(F)(F)F)C(=O)C1=CCCCC1
InChIInChI=1S/C10H11F3OS/c1-7(15-10(11,12)13)9(14)8-5-3-2-4-6-8/h5H,1-4,6H2
InChIKeyGSKIWBDZBCVTQA-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.82
Rot. Bonds3

About 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one

1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one (PubChem CID 166440755) has the molecular formula C10H11F3OS and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one
PubChem CID166440755
Molecular FormulaC10H11F3OS
Molecular Weight236.26 g/mol
Exact Mass236.05
IUPAC Name1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one
SMILESC=C(SC(F)(F)F)C(=O)C1=CCCCC1
InChIInChI=1S/C10H11F3OS/c1-7(15-10(11,12)13)9(14)8-5-3-2-4-6-8/h5H,1-4,6H2
InChIKeyGSKIWBDZBCVTQA-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.82
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-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one?
The IUPAC name of 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one (CID 166440755) is 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one.
What is the SMILES notation for 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one?
The canonical SMILES for 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one is C=C(SC(F)(F)F)C(=O)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one?
The InChIKey is GSKIWBDZBCVTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3OS/c1-7(15-10(11,12)13)9(14)8-5-3-2-4-6-8/h5H,1-4,6H2.
What are the key properties of 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one?
1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one has a molecular weight of 236.26 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-2-(trifluoromethylsulfanyl)prop-2-en-1-one is sourced from PubChem (CID 166440755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).