methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate

C15H20O2S — CID 12957069

IUPACmethyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate
SMILESCC/C(=C\C(CC)Sc1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O2S/c1-4-12(15(16)17-3)11-13(5-2)18-14-9-7-6-8-10-14/h6-11,13H,4-5H2,1-3H3/b12-11+
InChIKeyFEICQAITMSCADD-VAWYXSNFSA-N
MW264.39 g/mol
LogP4.07
Rot. Bonds6

About methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate

methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate (PubChem CID 12957069) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate
PubChem CID12957069
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Namemethyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate
SMILESCC/C(=C\C(CC)Sc1ccccc1)C(=O)OC
InChIInChI=1S/C15H20O2S/c1-4-12(15(16)17-3)11-13(5-2)18-14-9-7-6-8-10-14/h6-11,13H,4-5H2,1-3H3/b12-11+
InChIKeyFEICQAITMSCADD-VAWYXSNFSA-N
XLogP4.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.07
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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Related Compounds

2-Propenoic acid, 2-(phenylthio)ethyl ester
CID 22676929
Methyl 3-(phenylthio)propionate
CID 350367
Acrylic acid, 3-(phenylthio)-, ethyl ester
CID 5373873
Methyl-4-(phenylthio)butanoate
CID 12718409
Methyl 3-(phenylthio)isobutyrate
CID 94772
Ethyl 2-((phenylsulfonyl)methyl)acrylate
CID 361163
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
3-(Phenylthio)-2(5H)-furanone
CID 341958
5-Methyl-3-(phenylthio)-2(5H)-furanone
CID 369518
Methyl (2E)-3-[4-(methylsulfanyl)phenyl]prop-2-enoate
CID 12388112
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
1-tert-Butyl 5-methyl 4-((phenylthio)methylene)-2-pentenedioate
CID 5386766

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate?
The IUPAC name of methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate (CID 12957069) is methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate.
What is the SMILES notation for methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate?
The canonical SMILES for methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate is CC/C(=C\C(CC)Sc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate?
The InChIKey is FEICQAITMSCADD-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-12(15(16)17-3)11-13(5-2)18-14-9-7-6-8-10-14/h6-11,13H,4-5H2,1-3H3/b12-11+.
What are the key properties of methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate?
methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate has a molecular weight of 264.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-ethyl-4-phenylsulfanylhex-2-enoate is sourced from PubChem (CID 12957069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).