S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate

C15H20O2S — CID 11807557

IUPACS-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
SMILESCC(C)=CCC/C(C)=C/C(=O)SCc1ccco1
InChIInChI=1S/C15H20O2S/c1-12(2)6-4-7-13(3)10-15(16)18-11-14-8-5-9-17-14/h5-6,8-10H,4,7,11H2,1-3H3/b13-10+
InChIKeySQPCJQAPXYUACT-JLHYYAGUSA-N
MW264.39 g/mol
LogP4.73
Rot. Bonds6

About S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate

S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate (PubChem CID 11807557) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate.

Molecular Properties

Compound NameS-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
PubChem CID11807557
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC NameS-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
SMILESCC(C)=CCC/C(C)=C/C(=O)SCc1ccco1
InChIInChI=1S/C15H20O2S/c1-12(2)6-4-7-13(3)10-15(16)18-11-14-8-5-9-17-14/h5-6,8-10H,4,7,11H2,1-3H3/b13-10+
InChIKeySQPCJQAPXYUACT-JLHYYAGUSA-N
XLogP4.73
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]furan
CID 170313495
S-phenyl 3,7-dimethylocta-2,6-dienethioate
CID 71317744
1-(furan-2-yl)-5,9,13-trimethyltetradeca-4,8,12-trien-1-one
CID 69178504
methyl 2-(furan-2-ylmethylsulfanylcarbonylsulfanyl)acetate
CID 10467102
(2-chlorophenyl) (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275246
2,2,3-tris(furan-2-ylmethylsulfanyl)propanoic acid
CID 88542367
tetrakis((2E)-3,7-dimethylocta-2,6-dienoate);molybdenum(4+)
CID 175882289
barium(2+);bis((2Z)-3,7-dimethylocta-2,6-dienoate)
CID 175905407
methyl (2E)-3,7-dimethylocta-2,6-dieneperoxoate
CID 155204253
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
furan-2-ylmethanol;4-oxopentanoic acid
CID 174653424

Frequently Asked Questions

What is the IUPAC name of S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate?
The IUPAC name of S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate (CID 11807557) is S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate.
What is the SMILES notation for S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate?
The canonical SMILES for S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate is CC(C)=CCC/C(C)=C/C(=O)SCc1ccco1.
What is the InChIKey of S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate?
The InChIKey is SQPCJQAPXYUACT-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H20O2S/c1-12(2)6-4-7-13(3)10-15(16)18-11-14-8-5-9-17-14/h5-6,8-10H,4,7,11H2,1-3H3/b13-10+.
What are the key properties of S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate?
S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate has a molecular weight of 264.39 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate is sourced from PubChem (CID 11807557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).