methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate

C12H14O2S — CID 14940609

IUPACmethyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/SCc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3/b10-8+
InChIKeyPBCIVFWXEVDEII-CSKARUKUSA-N
MW222.31 g/mol
LogP3.00
Rot. Bonds4

About methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate

methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate (PubChem CID 14940609) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate
PubChem CID14940609
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/SCc1ccccc1
InChIInChI=1S/C12H14O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3/b10-8+
InChIKeyPBCIVFWXEVDEII-CSKARUKUSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-benzylsulfanyl-2-methylprop-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 (E)-3-benzylsulfanyl-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate (CID 14940609) is methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate is COC(=O)/C(C)=C/SCc1ccccc1.
What is the InChIKey of methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate?
The InChIKey is PBCIVFWXEVDEII-CSKARUKUSA-N. The full InChI is InChI=1S/C12H14O2S/c1-10(12(13)14-2)8-15-9-11-6-4-3-5-7-11/h3-8H,9H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate?
methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-benzylsulfanyl-2-methylprop-2-enoate is sourced from PubChem (CID 14940609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).