methyl 3-methyl-2-phenylsulfanylbut-2-enoate

C12H14O2S — CID 12957049

IUPACmethyl 3-methyl-2-phenylsulfanylbut-2-enoate
SMILESCOC(=O)C(Sc1ccccc1)=C(C)C
InChIInChI=1S/C12H14O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBVIYATPMTYZSCG-UHFFFAOYSA-N
MW222.31 g/mol
LogP3.25
Rot. Bonds3

About methyl 3-methyl-2-phenylsulfanylbut-2-enoate

methyl 3-methyl-2-phenylsulfanylbut-2-enoate (PubChem CID 12957049) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is methyl 3-methyl-2-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-phenylsulfanylbut-2-enoate
PubChem CID12957049
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Namemethyl 3-methyl-2-phenylsulfanylbut-2-enoate
SMILESCOC(=O)C(Sc1ccccc1)=C(C)C
InChIInChI=1S/C12H14O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKeyBVIYATPMTYZSCG-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.25
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 methyl 3-methyl-2-phenylsulfanylbut-2-enoate?
The IUPAC name of methyl 3-methyl-2-phenylsulfanylbut-2-enoate (CID 12957049) is methyl 3-methyl-2-phenylsulfanylbut-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-phenylsulfanylbut-2-enoate?
The canonical SMILES for methyl 3-methyl-2-phenylsulfanylbut-2-enoate is COC(=O)C(Sc1ccccc1)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-phenylsulfanylbut-2-enoate?
The InChIKey is BVIYATPMTYZSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-8H,1-3H3.
What are the key properties of methyl 3-methyl-2-phenylsulfanylbut-2-enoate?
methyl 3-methyl-2-phenylsulfanylbut-2-enoate has a molecular weight of 222.31 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 12957049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).