methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate

C21H26O2S — CID 11067847

IUPACmethyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1\CC[C@@]2(CCCC=C2Sc2ccc(C)cc2)C1
InChIInChI=1S/C21H26O2S/c1-15-7-9-18(10-8-15)24-19-6-4-5-12-21(19)13-11-17(14-21)16(2)20(22)23-3/h6-10H,4-5,11-14H2,1-3H3/b17-16+/t21-/m0/s1
InChIKeyJJZFTSQEISUARU-PQORCFSTSA-N
MW342.50 g/mol
LogP5.81
Rot. Bonds3

About methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate

methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate (PubChem CID 11067847) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate
PubChem CID11067847
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Namemethyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate
SMILESCOC(=O)/C(C)=C1\CC[C@@]2(CCCC=C2Sc2ccc(C)cc2)C1
InChIInChI=1S/C21H26O2S/c1-15-7-9-18(10-8-15)24-19-6-4-5-12-21(19)13-11-17(14-21)16(2)20(22)23-3/h6-10H,4-5,11-14H2,1-3H3/b17-16+/t21-/m0/s1
InChIKeyJJZFTSQEISUARU-PQORCFSTSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.81
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 methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate?
The IUPAC name of methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate (CID 11067847) is methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate.
What is the SMILES notation for methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate?
The canonical SMILES for methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate is COC(=O)/C(C)=C1\CC[C@@]2(CCCC=C2Sc2ccc(C)cc2)C1.
What is the InChIKey of methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate?
The InChIKey is JJZFTSQEISUARU-PQORCFSTSA-N. The full InChI is InChI=1S/C21H26O2S/c1-15-7-9-18(10-8-15)24-19-6-4-5-12-21(19)13-11-17(14-21)16(2)20(22)23-3/h6-10H,4-5,11-14H2,1-3H3/b17-16+/t21-/m0/s1.
What are the key properties of methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate?
methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate has a molecular weight of 342.50 g/mol, XLogP of 5.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(5S)-10-(4-methylphenyl)sulfanylspiro[4.5]dec-9-en-3-ylidene]propanoate is sourced from PubChem (CID 11067847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).