methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate

C15H20O3S — CID 11369510

IUPACmethyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate
SMILESC/C=C/C[C@@](C)(C(=O)OC)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-5-6-11-15(3,14(16)18-4)19(17)13-9-7-12(2)8-10-13/h5-10H,11H2,1-4H3/b6-5+/t15-,19-/m0/s1
InChIKeyFHQPIPWMBPQYBX-IDVWOMCOSA-N
MW280.39 g/mol
LogP3.00
Rot. Bonds5

About methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate

methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate (PubChem CID 11369510) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate
PubChem CID11369510
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate
SMILESC/C=C/C[C@@](C)(C(=O)OC)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C15H20O3S/c1-5-6-11-15(3,14(16)18-4)19(17)13-9-7-12(2)8-10-13/h5-10H,11H2,1-4H3/b6-5+/t15-,19-/m0/s1
InChIKeyFHQPIPWMBPQYBX-IDVWOMCOSA-N
XLogP3.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate with MolForge

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Related Compounds

1-[(E)-but-2-enyl]sulfinyl-4-methylbenzene
CID 15250886
methyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10751029
methyl (2Z,6E)-5,5-dimethyl-7-[(R)-(4-methylphenyl)sulfinyl]hepta-2,6-dienoate
CID 11426749
dimethyl 2-[(Z,2S)-3-[(S)-(4-methylphenyl)sulfinyl]pent-3-en-2-yl]propanedioate
CID 11046026
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410
methyl (2R)-2-hydroxy-2-(4-methylphenyl)propanoate
CID 15626355
2-methoxy-N-(4-methylphenyl)sulfinylacetamide
CID 86036730
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate?
The IUPAC name of methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate (CID 11369510) is methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate.
What is the SMILES notation for methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate?
The canonical SMILES for methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate is C/C=C/C[C@@](C)(C(=O)OC)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate?
The InChIKey is FHQPIPWMBPQYBX-IDVWOMCOSA-N. The full InChI is InChI=1S/C15H20O3S/c1-5-6-11-15(3,14(16)18-4)19(17)13-9-7-12(2)8-10-13/h5-10H,11H2,1-4H3/b6-5+/t15-,19-/m0/s1.
What are the key properties of methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate?
methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate has a molecular weight of 280.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S)-2-methyl-2-[(S)-(4-methylphenyl)sulfinyl]hex-4-enoate is sourced from PubChem (CID 11369510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).