ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate

C15H22O2S2 — CID 15499399

IUPACethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C2SCCCS2)CC=CC1
InChIInChI=1S/C15H22O2S2/c1-2-17-13(16)7-5-10-15(8-3-4-9-15)14-18-11-6-12-19-14/h3-5,7,14H,2,6,8-12H2,1H3/b7-5+
InChIKeyZMFSCDSEXVMKDS-FNORWQNLSA-N
MW298.47 g/mol
LogP4.03
Rot. Bonds5

About ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate

ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate (PubChem CID 15499399) has the molecular formula C15H22O2S2 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate
PubChem CID15499399
Molecular FormulaC15H22O2S2
Molecular Weight298.47 g/mol
Exact Mass298.11
IUPAC Nameethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CC1(C2SCCCS2)CC=CC1
InChIInChI=1S/C15H22O2S2/c1-2-17-13(16)7-5-10-15(8-3-4-9-15)14-18-11-6-12-19-14/h3-5,7,14H,2,6,8-12H2,1H3/b7-5+
InChIKeyZMFSCDSEXVMKDS-FNORWQNLSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate (CID 15499399) is ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate is CCOC(=O)/C=C/CC1(C2SCCCS2)CC=CC1.
What is the InChIKey of ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate?
The InChIKey is ZMFSCDSEXVMKDS-FNORWQNLSA-N. The full InChI is InChI=1S/C15H22O2S2/c1-2-17-13(16)7-5-10-15(8-3-4-9-15)14-18-11-6-12-19-14/h3-5,7,14H,2,6,8-12H2,1H3/b7-5+.
What are the key properties of ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate?
ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate has a molecular weight of 298.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[1-(1,3-dithian-2-yl)cyclopent-3-en-1-yl]but-2-enoate is sourced from PubChem (CID 15499399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).