ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane

C13H22O2S2 — CID 86630496

IUPACethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane
SMILESC1CS1.CCOC(=O)CCCC/C=C/C1CS1
InChIInChI=1S/C11H18O2S.C2H4S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10;1-2-3-1/h5,7,10H,2-4,6,8-9H2,1H3;1-2H2/b7-5+;
InChIKeyYMLJASJNQRIXLV-GZOLSCHFSA-N
MW274.45 g/mol
LogP3.51
Rot. Bonds7

About ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane

ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane (PubChem CID 86630496) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane.

Molecular Properties

Compound Nameethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane
PubChem CID86630496
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Nameethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane
SMILESC1CS1.CCOC(=O)CCCC/C=C/C1CS1
InChIInChI=1S/C11H18O2S.C2H4S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10;1-2-3-1/h5,7,10H,2-4,6,8-9H2,1H3;1-2H2/b7-5+;
InChIKeyYMLJASJNQRIXLV-GZOLSCHFSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane?
The IUPAC name of ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane (CID 86630496) is ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane.
What is the SMILES notation for ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane?
The canonical SMILES for ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane is C1CS1.CCOC(=O)CCCC/C=C/C1CS1.
What is the InChIKey of ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane?
The InChIKey is YMLJASJNQRIXLV-GZOLSCHFSA-N. The full InChI is InChI=1S/C11H18O2S.C2H4S/c1-2-13-11(12)8-6-4-3-5-7-10-9-14-10;1-2-3-1/h5,7,10H,2-4,6,8-9H2,1H3;1-2H2/b7-5+;.
What are the key properties of ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane?
ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane has a molecular weight of 274.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-(thiiran-2-yl)hept-6-enoate;thiirane is sourced from PubChem (CID 86630496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).