S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate

C12H18O4S — CID 11184482

IUPACS-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
SMILESCCSC(=O)/C=C/CC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O4S/c1-3-17-11(13)9-7-5-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+
InChIKeyYIKSJKBFIDSGAO-CDJQDVQCSA-N
MW258.34 g/mol
LogP2.94
Rot. Bonds7

About S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate

S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate (PubChem CID 11184482) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate.

Molecular Properties

Compound NameS-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
PubChem CID11184482
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC NameS-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate
SMILESCCSC(=O)/C=C/CC/C=C/COC(=O)OC
InChIInChI=1S/C12H18O4S/c1-3-17-11(13)9-7-5-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+
InChIKeyYIKSJKBFIDSGAO-CDJQDVQCSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-ethyl (E)-hex-2-enethioate
CID 11400929
methyl [(2E,6E)-8-naphthalen-2-yl-8-oxoocta-2,6-dienyl] carbonate
CID 101254291
S-ethyl (Z)-3-amino-3-methoxyprop-2-enethioate
CID 88837286
methyl [(Z)-4-(3-methylbut-2-enoxy)but-2-enyl] carbonate
CID 101449662
methyl 2-oxoethyl carbonate
CID 20662885
[(E)-5-(2-hydroxyphenyl)pent-2-enyl] methyl carbonate
CID 101015605
[(Z)-5-ethylnon-2-enyl] methyl carbonate
CID 101051912
S-ethyl (Z)-4-oxopent-2-enethioate
CID 13162587
bis[(Z)-hex-2-enyl] (E)-but-2-enedioate
CID 24805711
methyl [(E)-oct-4-enyl] carbonate
CID 118976612
bis(nona-2,6-dienyl) butanedioate
CID 172814579
S-(2-acetamidoethyl) dec-2-enethioate
CID 3082094

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate?
The IUPAC name of S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate (CID 11184482) is S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate.
What is the SMILES notation for S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate?
The canonical SMILES for S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate is CCSC(=O)/C=C/CC/C=C/COC(=O)OC.
What is the InChIKey of S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate?
The InChIKey is YIKSJKBFIDSGAO-CDJQDVQCSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-17-11(13)9-7-5-4-6-8-10-16-12(14)15-2/h6-9H,3-5,10H2,1-2H3/b8-6+,9-7+.
What are the key properties of S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate?
S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate has a molecular weight of 258.34 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (2E,6E)-8-methoxycarbonyloxyocta-2,6-dienethioate is sourced from PubChem (CID 11184482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).