ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate

C20H28O2S — CID 67084393

IUPACethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CCCCC1)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H28O2S/c1-4-22-20(21)19(14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)23-15(2)3/h10-16H,4-9H2,1-3H3/b19-14+
InChIKeyZZQGSYDYQDTJIM-XMHGGMMESA-N
MW332.51 g/mol
LogP5.71
Rot. Bonds6

About ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate (PubChem CID 67084393) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate
PubChem CID67084393
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Nameethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/C1CCCCC1)c1ccc(SC(C)C)cc1
InChIInChI=1S/C20H28O2S/c1-4-22-20(21)19(14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)23-15(2)3/h10-16H,4-9H2,1-3H3/b19-14+
InChIKeyZZQGSYDYQDTJIM-XMHGGMMESA-N
XLogP5.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.71
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 ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate (CID 67084393) is ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate is CCOC(=O)/C(=C/C1CCCCC1)c1ccc(SC(C)C)cc1.
What is the InChIKey of ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate?
The InChIKey is ZZQGSYDYQDTJIM-XMHGGMMESA-N. The full InChI is InChI=1S/C20H28O2S/c1-4-22-20(21)19(14-16-8-6-5-7-9-16)17-10-12-18(13-11-17)23-15(2)3/h10-16H,4-9H2,1-3H3/b19-14+.
What are the key properties of ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate has a molecular weight of 332.51 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-cyclohexyl-2-(4-propan-2-ylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 67084393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).