benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate

C14H15F3O2S — CID 13059342

IUPACbenzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate
SMILESC=C(SC)C(CC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2S/c1-10(20-2)12(14(15,16)17)8-13(18)19-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyCSWFXNKGICLGPJ-UHFFFAOYSA-N
MW304.33 g/mol
LogP4.18
Rot. Bonds6

About benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate

benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate (PubChem CID 13059342) has the molecular formula C14H15F3O2S and a molecular weight of 304.33 g/mol. Its IUPAC name is benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namebenzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate
PubChem CID13059342
Molecular FormulaC14H15F3O2S
Molecular Weight304.33 g/mol
Exact Mass304.07
IUPAC Namebenzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate
SMILESC=C(SC)C(CC(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H15F3O2S/c1-10(20-2)12(14(15,16)17)8-13(18)19-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3
InChIKeyCSWFXNKGICLGPJ-UHFFFAOYSA-N
XLogP4.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 2-[diamino(hydroxy)methyl]butanedioate
CID 18914860
benzyl (3S)-3-hydroxypentanoate
CID 131888436
benzyl 2-methylsulfanylacetate
CID 89146896
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 4-methyl-5-oxo-2-(trifluoromethyl)pentanoate
CID 10108142
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate?
The IUPAC name of benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate (CID 13059342) is benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate is C=C(SC)C(CC(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate?
The InChIKey is CSWFXNKGICLGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O2S/c1-10(20-2)12(14(15,16)17)8-13(18)19-9-11-6-4-3-5-7-11/h3-7,12H,1,8-9H2,2H3.
What are the key properties of benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate?
benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate has a molecular weight of 304.33 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methylsulfanyl-3-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 13059342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).