S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate

C16H16O2S — CID 11140251

IUPACS-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
SMILESO=C(/C=C/CCc1ccccc1)SCc1ccco1
InChIInChI=1S/C16H16O2S/c17-16(19-13-15-10-6-12-18-15)11-5-4-9-14-7-2-1-3-8-14/h1-3,5-8,10-12H,4,9,13H2/b11-5+
InChIKeyITKOVDOMVJFRDW-VZUCSPMQSA-N
MW272.37 g/mol
LogP4.23
Rot. Bonds6

About S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate

S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate (PubChem CID 11140251) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate.

Molecular Properties

Compound NameS-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
PubChem CID11140251
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC NameS-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate
SMILESO=C(/C=C/CCc1ccccc1)SCc1ccco1
InChIInChI=1S/C16H16O2S/c17-16(19-13-15-10-6-12-18-15)11-5-4-9-14-7-2-1-3-8-14/h1-3,5-8,10-12H,4,9,13H2/b11-5+
InChIKeyITKOVDOMVJFRDW-VZUCSPMQSA-N
XLogP4.23
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

furan-2-ylmethylsulfanylformic acid
CID 87843424
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
S-(furan-2-ylmethyl) 3-oxo-3-phenylpropanethioate
CID 10730053
S-(furan-2-ylmethyl) (2E)-3,7-dimethylocta-2,6-dienethioate
CID 11807557
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
2-[(E)-4-phenylbut-1-enyl]furan
CID 169432346
(E)-N-methyl-5-phenylpent-2-enamide
CID 11321418
(E)-1,7-diphenylhept-4-en-3-one;ethane
CID 91159824
[2-(benzylamino)-2-oxoethyl] (E)-3-(furan-2-ylmethylsulfanyl)prop-2-enoate
CID 75535939
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-(2-phenylethyl)piperazine-1-carboximidamide
CID 111539277
N-(furan-2-ylmethyl)-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 772554

Frequently Asked Questions

What is the IUPAC name of S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate?
The IUPAC name of S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate (CID 11140251) is S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate.
What is the SMILES notation for S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate?
The canonical SMILES for S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate is O=C(/C=C/CCc1ccccc1)SCc1ccco1.
What is the InChIKey of S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate?
The InChIKey is ITKOVDOMVJFRDW-VZUCSPMQSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(19-13-15-10-6-12-18-15)11-5-4-9-14-7-2-1-3-8-14/h1-3,5-8,10-12H,4,9,13H2/b11-5+.
What are the key properties of S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate?
S-(furan-2-ylmethyl) (E)-5-phenylpent-2-enethioate has a molecular weight of 272.37 g/mol, XLogP of 4.23, 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) (E)-5-phenylpent-2-enethioate is sourced from PubChem (CID 11140251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).