tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

C15H17F3O2S — CID 138974153

IUPACtert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C15H17F3O2S/c1-14(2,3)20-13(19)12(10-21-15(16,17)18)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b12-9+
InChIKeyCPMDDLVPJWUSBN-FMIVXFBMSA-N
MW318.36 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 138974153) has the molecular formula C15H17F3O2S and a molecular weight of 318.36 g/mol. Its IUPAC name is tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID138974153
Molecular FormulaC15H17F3O2S
Molecular Weight318.36 g/mol
Exact Mass318.09
IUPAC Nametert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C(=C/c1ccccc1)CSC(F)(F)F
InChIInChI=1S/C15H17F3O2S/c1-14(2,3)20-13(19)12(10-21-15(16,17)18)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b12-9+
InChIKeyCPMDDLVPJWUSBN-FMIVXFBMSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 138974153) is tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is CC(C)(C)OC(=O)/C(=C/c1ccccc1)CSC(F)(F)F.
What is the InChIKey of tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is CPMDDLVPJWUSBN-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H17F3O2S/c1-14(2,3)20-13(19)12(10-21-15(16,17)18)9-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3/b12-9+.
What are the key properties of tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 318.36 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-phenyl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 138974153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).