7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

C16H16O2S2 — CID 58596550

IUPAC7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC/C=C/c1ccc(/C=C/c2sc(C)c3c2OCCO3)s1
InChIInChI=1S/C16H16O2S2/c1-3-4-12-5-6-13(20-12)7-8-14-16-15(11(2)19-14)17-9-10-18-16/h3-8H,9-10H2,1-2H3/b4-3+,8-7+
InChIKeyFGJKCFLUCGAQJX-DYWGDJMRSA-N
MW304.44 g/mol
LogP5.09
Rot. Bonds3

About 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine

7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 58596550) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID58596550
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Name7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESC/C=C/c1ccc(/C=C/c2sc(C)c3c2OCCO3)s1
InChIInChI=1S/C16H16O2S2/c1-3-4-12-5-6-13(20-12)7-8-14-16-15(11(2)19-14)17-9-10-18-16/h3-8H,9-10H2,1-2H3/b4-3+,8-7+
InChIKeyFGJKCFLUCGAQJX-DYWGDJMRSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 58596550) is 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is C/C=C/c1ccc(/C=C/c2sc(C)c3c2OCCO3)s1.
What is the InChIKey of 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is FGJKCFLUCGAQJX-DYWGDJMRSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-3-4-12-5-6-13(20-12)7-8-14-16-15(11(2)19-14)17-9-10-18-16/h3-8H,9-10H2,1-2H3/b4-3+,8-7+.
What are the key properties of 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine?
7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 304.44 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(E)-2-[5-[(E)-prop-1-enyl]thiophen-2-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 58596550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).