methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate

C12H15NO2S — CID 125474786

IUPACmethyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)Sc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-13(2)9-11(12(14)15-3)16-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyYYMXWBBFZXZXGG-LUAWRHEFSA-N
MW237.32 g/mol
LogP2.35
Rot. Bonds4

About methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate

methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate (PubChem CID 125474786) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate
PubChem CID125474786
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Namemethyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate
SMILESCOC(=O)/C(=C/N(C)C)Sc1ccccc1
InChIInChI=1S/C12H15NO2S/c1-13(2)9-11(12(14)15-3)16-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-
InChIKeyYYMXWBBFZXZXGG-LUAWRHEFSA-N
XLogP2.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate?
The IUPAC name of methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate (CID 125474786) is methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate is COC(=O)/C(=C/N(C)C)Sc1ccccc1.
What is the InChIKey of methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate?
The InChIKey is YYMXWBBFZXZXGG-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-13(2)9-11(12(14)15-3)16-10-7-5-4-6-8-10/h4-9H,1-3H3/b11-9-.
What are the key properties of methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate?
methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate has a molecular weight of 237.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(dimethylamino)-2-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 125474786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).