methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate

C17H20O2S — CID 126961916

IUPACmethyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(/C=C/c1ccccc1)(CC=C)C(=O)OC
InChIInChI=1S/C17H20O2S/c1-4-12-17(16(18)19-3,20-14-5-2)13-11-15-9-7-6-8-10-15/h4-11,13H,1-2,12,14H2,3H3/b13-11+
InChIKeyXYVPFMPHIUCRDB-ACCUITESSA-N
MW288.41 g/mol
LogP4.11
Rot. Bonds8

About methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate

methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate (PubChem CID 126961916) has the molecular formula C17H20O2S and a molecular weight of 288.41 g/mol. Its IUPAC name is methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate
PubChem CID126961916
Molecular FormulaC17H20O2S
Molecular Weight288.41 g/mol
Exact Mass288.12
IUPAC Namemethyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate
SMILESC=CCSC(/C=C/c1ccccc1)(CC=C)C(=O)OC
InChIInChI=1S/C17H20O2S/c1-4-12-17(16(18)19-3,20-14-5-2)13-11-15-9-7-6-8-10-15/h4-11,13H,1-2,12,14H2,3H3/b13-11+
InChIKeyXYVPFMPHIUCRDB-ACCUITESSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-((Phenylmethyl)thio)acetic acid
CID 66897
2-(Benzylsulfanyl)propanoic acid
CID 270959
2-((2-Phenylethyl)sulfanyl)acetic acid
CID 292540
3-(Benzylthio)-propionic acid
CID 221428
[(4-Methylbenzyl)thio]acetic acid
CID 776738
Methyl 3-(benzylthio)propionate
CID 220052
2-((Phenylcarbonothioyl)thio)propanoic acid
CID 44588047
Methyl (benzylthio)acetate
CID 562502
Methyl 2-tritylsulfanylacetate
CID 262768
Methyl 3-[(triphenylmethyl)sulfanyl]propanoate
CID 262773
2-Methyl-2-((phenylmethyl)thio)propanoic acid
CID 215655
Propanoic acid, 2-methyl-2-[(phenylthioxomethyl)thio]-, ethyl ester
CID 9900072

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate?
The IUPAC name of methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate (CID 126961916) is methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate.
What is the SMILES notation for methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate?
The canonical SMILES for methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate is C=CCSC(/C=C/c1ccccc1)(CC=C)C(=O)OC.
What is the InChIKey of methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate?
The InChIKey is XYVPFMPHIUCRDB-ACCUITESSA-N. The full InChI is InChI=1S/C17H20O2S/c1-4-12-17(16(18)19-3,20-14-5-2)13-11-15-9-7-6-8-10-15/h4-11,13H,1-2,12,14H2,3H3/b13-11+.
What are the key properties of methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate?
methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate has a molecular weight of 288.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-phenylethenyl]-2-prop-2-enylsulfanylpent-4-enoate is sourced from PubChem (CID 126961916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).