ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate

C13H22O2S2 — CID 15499397

IUPACethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C1SCCCS1
InChIInChI=1S/C13H22O2S2/c1-4-15-11(14)7-5-8-13(2,3)12-16-9-6-10-17-12/h5,7,12H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyLEEUXXRFWIWNLB-FNORWQNLSA-N
MW274.45 g/mol
LogP3.72
Rot. Bonds5

About ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate

ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate (PubChem CID 15499397) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate
PubChem CID15499397
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Nameethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate
SMILESCCOC(=O)/C=C/CC(C)(C)C1SCCCS1
InChIInChI=1S/C13H22O2S2/c1-4-15-11(14)7-5-8-13(2,3)12-16-9-6-10-17-12/h5,7,12H,4,6,8-10H2,1-3H3/b7-5+
InChIKeyLEEUXXRFWIWNLB-FNORWQNLSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate?
The IUPAC name of ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate (CID 15499397) is ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate.
What is the SMILES notation for ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate?
The canonical SMILES for ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate is CCOC(=O)/C=C/CC(C)(C)C1SCCCS1.
What is the InChIKey of ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate?
The InChIKey is LEEUXXRFWIWNLB-FNORWQNLSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-4-15-11(14)7-5-8-13(2,3)12-16-9-6-10-17-12/h5,7,12H,4,6,8-10H2,1-3H3/b7-5+.
What are the key properties of ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate?
ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate has a molecular weight of 274.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(1,3-dithian-2-yl)-5-methylhex-2-enoate is sourced from PubChem (CID 15499397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).