methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate

C13H16O3S — CID 106435977

IUPACmethyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O3S/c1-10(2)11-4-6-12(7-5-11)17(15)9-8-13(14)16-3/h4-10H,1-3H3/b9-8+
InChIKeyIBZMIHSMMKAEOR-CMDGGOBGSA-N
MW252.34 g/mol
LogP2.60
Rot. Bonds4

About methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate

methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate (PubChem CID 106435977) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
PubChem CID106435977
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Namemethyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate
SMILESCOC(=O)/C=C/S(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O3S/c1-10(2)11-4-6-12(7-5-11)17(15)9-8-13(14)16-3/h4-10H,1-3H3/b9-8+
InChIKeyIBZMIHSMMKAEOR-CMDGGOBGSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.60
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 (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate (CID 106435977) is methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate is COC(=O)/C=C/S(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate?
The InChIKey is IBZMIHSMMKAEOR-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(2)11-4-6-12(7-5-11)17(15)9-8-13(14)16-3/h4-10H,1-3H3/b9-8+.
What are the key properties of methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate?
methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate has a molecular weight of 252.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-propan-2-ylphenyl)sulfinylprop-2-enoate is sourced from PubChem (CID 106435977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).