(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one

C22H22O5S — CID 46246656

IUPAC(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
SMILESCOc1cccc(/C=C2\CS/C(=C\c3cccc(OC)c3OC)C2=O)c1OC
InChIInChI=1S/C22H22O5S/c1-24-17-9-5-7-14(21(17)26-3)11-16-13-28-19(20(16)23)12-15-8-6-10-18(25-2)22(15)27-4/h5-12H,13H2,1-4H3/b16-11+,19-12-
InChIKeyIYOLNAKAKRBTKQ-DPYYQBSUSA-N
MW398.48 g/mol
LogP4.46
Rot. Bonds6

About (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one

(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one (PubChem CID 46246656) has the molecular formula C22H22O5S and a molecular weight of 398.48 g/mol. Its IUPAC name is (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
PubChem CID46246656
Molecular FormulaC22H22O5S
Molecular Weight398.48 g/mol
Exact Mass398.12
IUPAC Name(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one
SMILESCOc1cccc(/C=C2\CS/C(=C\c3cccc(OC)c3OC)C2=O)c1OC
InChIInChI=1S/C22H22O5S/c1-24-17-9-5-7-14(21(17)26-3)11-16-13-28-19(20(16)23)12-15-8-6-10-18(25-2)22(15)27-4/h5-12H,13H2,1-4H3/b16-11+,19-12-
InChIKeyIYOLNAKAKRBTKQ-DPYYQBSUSA-N
XLogP4.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one (CID 46246656) is (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one is COc1cccc(/C=C2\CS/C(=C\c3cccc(OC)c3OC)C2=O)c1OC.
What is the InChIKey of (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one?
The InChIKey is IYOLNAKAKRBTKQ-DPYYQBSUSA-N. The full InChI is InChI=1S/C22H22O5S/c1-24-17-9-5-7-14(21(17)26-3)11-16-13-28-19(20(16)23)12-15-8-6-10-18(25-2)22(15)27-4/h5-12H,13H2,1-4H3/b16-11+,19-12-.
What are the key properties of (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one?
(2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one has a molecular weight of 398.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,4-bis[(2,3-dimethoxyphenyl)methylidene]thiolan-3-one is sourced from PubChem (CID 46246656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).