5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene

C20H20S — CID 138480486

IUPAC5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene
SMILESC=C(CCC(=C)c1ccc2c(c1)CCS2)c1ccccc1
InChIInChI=1S/C20H20S/c1-15(17-6-4-3-5-7-17)8-9-16(2)18-10-11-20-19(14-18)12-13-21-20/h3-7,10-11,14H,1-2,8-9,12-13H2
InChIKeyYLTQUCXUIJFEME-UHFFFAOYSA-N
MW292.45 g/mol
LogP5.84
Rot. Bonds5

About 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene

5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene (PubChem CID 138480486) has the molecular formula C20H20S and a molecular weight of 292.45 g/mol. Its IUPAC name is 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene
PubChem CID138480486
Molecular FormulaC20H20S
Molecular Weight292.45 g/mol
Exact Mass292.13
IUPAC Name5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene
SMILESC=C(CCC(=C)c1ccc2c(c1)CCS2)c1ccccc1
InChIInChI=1S/C20H20S/c1-15(17-6-4-3-5-7-17)8-9-16(2)18-10-11-20-19(14-18)12-13-21-20/h3-7,10-11,14H,1-2,8-9,12-13H2
InChIKeyYLTQUCXUIJFEME-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.45
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene?
The IUPAC name of 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene (CID 138480486) is 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene is C=C(CCC(=C)c1ccc2c(c1)CCS2)c1ccccc1.
What is the InChIKey of 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene?
The InChIKey is YLTQUCXUIJFEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20S/c1-15(17-6-4-3-5-7-17)8-9-16(2)18-10-11-20-19(14-18)12-13-21-20/h3-7,10-11,14H,1-2,8-9,12-13H2.
What are the key properties of 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene?
5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene has a molecular weight of 292.45 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenylhexa-1,5-dien-2-yl)-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 138480486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).