5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene

C55H51N3O3S2 — CID 160543492

IUPAC5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene
SMILESC=Cc1c[nH]c2ccccc12.C=Cc1ccc2c(c1)OCO2.C=Cc1ccccc1.C=Cc1ccccn1.C=Cc1ccco1.C=Cc1csc2ccccc12.C=Cc1nccs1
InChIInChI=1S/C10H9N.C10H8S.C9H8O2.C8H8.C7H7N.C6H6O.C5H5NS/c2*1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-8-7;1-2-6-4-3-5-7-6;1-2-5-6-3-4-7-5/h2-7,11H,1H2;2-7H,1H2;2-5H,1,6H2;2-7H,1H2;2-6H,1H2;2-5H,1H2;2-4H,1H2
InChIKeyQXCKCLCWWXSVTP-UHFFFAOYSA-N
MW866.16 g/mol
LogP16.18
Rot. Bonds7

About 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene

5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene (PubChem CID 160543492) has the molecular formula C55H51N3O3S2 and a molecular weight of 866.16 g/mol. Its IUPAC name is 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene.

Molecular Properties

Compound Name5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene
PubChem CID160543492
Molecular FormulaC55H51N3O3S2
Molecular Weight866.16 g/mol
Exact Mass865.34
IUPAC Name5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene
SMILESC=Cc1c[nH]c2ccccc12.C=Cc1ccc2c(c1)OCO2.C=Cc1ccccc1.C=Cc1ccccn1.C=Cc1ccco1.C=Cc1csc2ccccc12.C=Cc1nccs1
InChIInChI=1S/C10H9N.C10H8S.C9H8O2.C8H8.C7H7N.C6H6O.C5H5NS/c2*1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-8-7;1-2-6-4-3-5-7-6;1-2-5-6-3-4-7-5/h2-7,11H,1H2;2-7H,1H2;2-5H,1,6H2;2-7H,1H2;2-6H,1H2;2-5H,1H2;2-4H,1H2
InChIKeyQXCKCLCWWXSVTP-UHFFFAOYSA-N
XLogP16.18
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.16
LogP ≤ 516.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene?
The IUPAC name of 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene (CID 160543492) is 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene.
What is the SMILES notation for 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene?
The canonical SMILES for 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene is C=Cc1c[nH]c2ccccc12.C=Cc1ccc2c(c1)OCO2.C=Cc1ccccc1.C=Cc1ccccn1.C=Cc1ccco1.C=Cc1csc2ccccc12.C=Cc1nccs1.
What is the InChIKey of 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene?
The InChIKey is QXCKCLCWWXSVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C10H8S.C9H8O2.C8H8.C7H7N.C6H6O.C5H5NS/c2*1-2-8-7-11-10-6-4-3-5-9(8)10;1-2-7-3-4-8-9(5-7)11-6-10-8;1-2-8-6-4-3-5-7-8;1-2-7-5-3-4-6-8-7;1-2-6-4-3-5-7-6;1-2-5-6-3-4-7-5/h2-7,11H,1H2;2-7H,1H2;2-5H,1,6H2;2-7H,1H2;2-6H,1H2;2-5H,1H2;2-4H,1H2.
What are the key properties of 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene?
5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene has a molecular weight of 866.16 g/mol, XLogP of 16.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene is sourced from PubChem (CID 160543492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).