methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

C16H13F3O2S — CID 122232595

IUPACmethyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc2ccccc12)CSC(F)(F)F
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)13(10-22-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/b13-9+
InChIKeyHEBJSHFSVJCCMH-UKTHLTGXSA-N
MW326.34 g/mol
LogP4.65
Rot. Bonds4

About methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate

methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (PubChem CID 122232595) has the molecular formula C16H13F3O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
PubChem CID122232595
Molecular FormulaC16H13F3O2S
Molecular Weight326.34 g/mol
Exact Mass326.06
IUPAC Namemethyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cccc2ccccc12)CSC(F)(F)F
InChIInChI=1S/C16H13F3O2S/c1-21-15(20)13(10-22-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/b13-9+
InChIKeyHEBJSHFSVJCCMH-UKTHLTGXSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The IUPAC name of methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate (CID 122232595) is methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is COC(=O)/C(=C/c1cccc2ccccc12)CSC(F)(F)F.
What is the InChIKey of methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
The InChIKey is HEBJSHFSVJCCMH-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H13F3O2S/c1-21-15(20)13(10-22-16(17,18)19)9-12-7-4-6-11-5-2-3-8-14(11)12/h2-9H,10H2,1H3/b13-9+.
What are the key properties of methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate?
methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate has a molecular weight of 326.34 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-naphthalen-1-yl-2-(trifluoromethylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 122232595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).