ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate

C15H20O2S — CID 46702583

IUPACethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10-
InChIKeyVVASWOVSAFFHMW-KHPPLWFESA-N
MW264.39 g/mol
LogP4.15
Rot. Bonds4

About ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate

ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate (PubChem CID 46702583) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
PubChem CID46702583
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Nameethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate
SMILESCCOC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H20O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10-
InChIKeyVVASWOVSAFFHMW-KHPPLWFESA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.15
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 ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate (CID 46702583) is ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate is CCOC(=O)/C=C\Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
The InChIKey is VVASWOVSAFFHMW-KHPPLWFESA-N. The full InChI is InChI=1S/C15H20O2S/c1-5-17-14(16)10-11-18-13-8-6-12(7-9-13)15(2,3)4/h6-11H,5H2,1-4H3/b11-10-.
What are the key properties of ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate?
ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate has a molecular weight of 264.39 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-tert-butylphenyl)sulfanylprop-2-enoate is sourced from PubChem (CID 46702583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).