(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one

C16H14O3S — CID 6383513

IUPAC(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one
SMILESCc1ccc(/C=C2\CS/C(=C\c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C16H14O3S/c1-10-3-5-13(18-10)7-12-9-20-15(16(12)17)8-14-6-4-11(2)19-14/h3-8H,9H2,1-2H3/b12-7+,15-8-
InChIKeyBIIXEXUXDQKRFW-XBUJWJKMSA-N
MW286.35 g/mol
LogP4.23
Rot. Bonds2

About (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one

(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one (PubChem CID 6383513) has the molecular formula C16H14O3S and a molecular weight of 286.35 g/mol. Its IUPAC name is (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one
PubChem CID6383513
Molecular FormulaC16H14O3S
Molecular Weight286.35 g/mol
Exact Mass286.07
IUPAC Name(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one
SMILESCc1ccc(/C=C2\CS/C(=C\c3ccc(C)o3)C2=O)o1
InChIInChI=1S/C16H14O3S/c1-10-3-5-13(18-10)7-12-9-20-15(16(12)17)8-14-6-4-11(2)19-14/h3-8H,9H2,1-2H3/b12-7+,15-8-
InChIKeyBIIXEXUXDQKRFW-XBUJWJKMSA-N
XLogP4.23
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one (CID 6383513) is (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one is Cc1ccc(/C=C2\CS/C(=C\c3ccc(C)o3)C2=O)o1.
What is the InChIKey of (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one?
The InChIKey is BIIXEXUXDQKRFW-XBUJWJKMSA-N. The full InChI is InChI=1S/C16H14O3S/c1-10-3-5-13(18-10)7-12-9-20-15(16(12)17)8-14-6-4-11(2)19-14/h3-8H,9H2,1-2H3/b12-7+,15-8-.
What are the key properties of (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one?
(2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one has a molecular weight of 286.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,4-bis[(5-methylfuran-2-yl)methylidene]thiolan-3-one is sourced from PubChem (CID 6383513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).