ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate

C20H28O2S — CID 141161834

IUPACethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate
SMILESCCCCCC=C(C(=O)OCC)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C20H28O2S/c1-3-5-6-7-8-19(20(21)22-4-2)17-11-13-18(14-12-17)23-15-16-9-10-16/h8,11-14,16H,3-7,9-10,15H2,1-2H3
InChIKeyRPANZYRHSWZNQD-UHFFFAOYSA-N
MW332.51 g/mol
LogP5.72
Rot. Bonds10

About ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate

ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate (PubChem CID 141161834) has the molecular formula C20H28O2S and a molecular weight of 332.51 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate
PubChem CID141161834
Molecular FormulaC20H28O2S
Molecular Weight332.51 g/mol
Exact Mass332.18
IUPAC Nameethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate
SMILESCCCCCC=C(C(=O)OCC)c1ccc(SCC2CC2)cc1
InChIInChI=1S/C20H28O2S/c1-3-5-6-7-8-19(20(21)22-4-2)17-11-13-18(14-12-17)23-15-16-9-10-16/h8,11-14,16H,3-7,9-10,15H2,1-2H3
InChIKeyRPANZYRHSWZNQD-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate?
The IUPAC name of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate (CID 141161834) is ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate?
The canonical SMILES for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate is CCCCCC=C(C(=O)OCC)c1ccc(SCC2CC2)cc1.
What is the InChIKey of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate?
The InChIKey is RPANZYRHSWZNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2S/c1-3-5-6-7-8-19(20(21)22-4-2)17-11-13-18(14-12-17)23-15-16-9-10-16/h8,11-14,16H,3-7,9-10,15H2,1-2H3.
What are the key properties of ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate?
ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate has a molecular weight of 332.51 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylmethylsulfanyl)phenyl]oct-2-enoate is sourced from PubChem (CID 141161834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).