4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran

C16H18S2 — CID 20693969

IUPAC4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran
SMILESCC1=CC(=CC=C2C=C(C)SC(C)=C2)C=C(C)S1
InChIInChI=1S/C16H18S2/c1-11-7-15(8-12(2)17-11)5-6-16-9-13(3)18-14(4)10-16/h5-10H,1-4H3
InChIKeyRVABFQCTPVTJFX-UHFFFAOYSA-N
MW274.45 g/mol
LogP5.95
Rot. Bonds1

About 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran

4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran (PubChem CID 20693969) has the molecular formula C16H18S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran.

Molecular Properties

Compound Name4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran
PubChem CID20693969
Molecular FormulaC16H18S2
Molecular Weight274.45 g/mol
Exact Mass274.08
IUPAC Name4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran
SMILESCC1=CC(=CC=C2C=C(C)SC(C)=C2)C=C(C)S1
InChIInChI=1S/C16H18S2/c1-11-7-15(8-12(2)17-11)5-6-16-9-13(3)18-14(4)10-16/h5-10H,1-4H3
InChIKeyRVABFQCTPVTJFX-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran?
The IUPAC name of 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran (CID 20693969) is 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran.
What is the SMILES notation for 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran?
The canonical SMILES for 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran is CC1=CC(=CC=C2C=C(C)SC(C)=C2)C=C(C)S1.
What is the InChIKey of 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran?
The InChIKey is RVABFQCTPVTJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S2/c1-11-7-15(8-12(2)17-11)5-6-16-9-13(3)18-14(4)10-16/h5-10H,1-4H3.
What are the key properties of 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran?
4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran has a molecular weight of 274.45 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dimethylthiopyran-4-ylidene)ethylidene]-2,6-dimethylthiopyran is sourced from PubChem (CID 20693969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).