dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate

C19H22O4S — CID 134955428

IUPACdimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1CCSC[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C19H22O4S/c1-22-18(20)17(19(21)23-2)16-11-12-24-13-15(16)10-6-9-14-7-4-3-5-8-14/h3-9,15H,10-13H2,1-2H3/b9-6+/t15-/m1/s1
InChIKeyYAIXPEZOZJRWFL-RZIFZGNASA-N
MW346.45 g/mol
LogP3.49
Rot. Bonds5

About dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate

dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate (PubChem CID 134955428) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate
PubChem CID134955428
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Namedimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1CCSC[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C19H22O4S/c1-22-18(20)17(19(21)23-2)16-11-12-24-13-15(16)10-6-9-14-7-4-3-5-8-14/h3-9,15H,10-13H2,1-2H3/b9-6+/t15-/m1/s1
InChIKeyYAIXPEZOZJRWFL-RZIFZGNASA-N
XLogP3.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate (CID 134955428) is dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate is COC(=O)C(C(=O)OC)=C1CCSC[C@H]1C/C=C/c1ccccc1.
What is the InChIKey of dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate?
The InChIKey is YAIXPEZOZJRWFL-RZIFZGNASA-N. The full InChI is InChI=1S/C19H22O4S/c1-22-18(20)17(19(21)23-2)16-11-12-24-13-15(16)10-6-9-14-7-4-3-5-8-14/h3-9,15H,10-13H2,1-2H3/b9-6+/t15-/m1/s1.
What are the key properties of dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate?
dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate has a molecular weight of 346.45 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S)-3-[(E)-3-phenylprop-2-enyl]thian-4-ylidene]propanedioate is sourced from PubChem (CID 134955428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).