2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene

C14H17F3OS — CID 58439457

IUPAC2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene
SMILESC=C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H17F3OS/c1-5-9(8-19(18)14(2,3)4)13-11(16)6-10(15)7-12(13)17/h5-7,9H,1,8H2,2-4H3/t9-,19-/m1/s1
InChIKeyCVTHYFHOYFHFQE-AYLIAGHASA-N
MW290.35 g/mol
LogP3.92
Rot. Bonds4

About 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene

2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene (PubChem CID 58439457) has the molecular formula C14H17F3OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene.

Molecular Properties

Compound Name2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene
PubChem CID58439457
Molecular FormulaC14H17F3OS
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene
SMILESC=C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H17F3OS/c1-5-9(8-19(18)14(2,3)4)13-11(16)6-10(15)7-12(13)17/h5-7,9H,1,8H2,2-4H3/t9-,19-/m1/s1
InChIKeyCVTHYFHOYFHFQE-AYLIAGHASA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(2,4,6-trifluorophenyl)prop-2-en-1-amine
CID 105000738
1-(2,4,6-trifluorophenyl)prop-2-enylhydrazine
CID 105318054
(1S)-1-(3-bromo-5-fluorophenyl)-N-(tert-butylsulfinylmethyl)but-3-en-1-amine
CID 126545840
N-[(1R)-1-[3-fluoro-5-(fluoromethyl)phenyl]prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 118045945
(S)-N-[(1S)-1-(2,6-difluorophenyl)prop-2-enyl]-2-methylpropane-2-sulfinamide
CID 90375212
2-methyl-N-[2-(2,4,6-trifluorophenyl)ethylidene]propane-2-sulfinamide
CID 66579129
N-ethyl-1-(2,4,6-trifluorophenyl)hex-5-en-1-amine
CID 104986781
1-fluoro-3-pent-1-en-3-yl-5-(trifluoromethyl)benzene
CID 118269607
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
N-[(1R)-1-(4-fluorophenyl)but-3-enyl]-2-methylpropane-2-sulfinamide
CID 101416892
3,5-difluoro-2-hexan-3-ylbenzaldehyde
CID 175789384
bis[2-(2,4,6-trifluorophenyl)propan-2-yl] carbonate
CID 87292552

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene?
The IUPAC name of 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene (CID 58439457) is 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene.
What is the SMILES notation for 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene?
The canonical SMILES for 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene is C=C[C@H](C[S@@](=O)C(C)(C)C)c1c(F)cc(F)cc1F.
What is the InChIKey of 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene?
The InChIKey is CVTHYFHOYFHFQE-AYLIAGHASA-N. The full InChI is InChI=1S/C14H17F3OS/c1-5-9(8-19(18)14(2,3)4)13-11(16)6-10(15)7-12(13)17/h5-7,9H,1,8H2,2-4H3/t9-,19-/m1/s1.
What are the key properties of 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene?
2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene has a molecular weight of 290.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(R)-tert-butylsulfinyl]but-3-en-2-yl]-1,3,5-trifluorobenzene is sourced from PubChem (CID 58439457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).