acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene

C26H25NS — CID 144925358

IUPACacetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene
SMILESC=C/C(=C\C)c1ccc(-c2ccc(-c3ccccc3)cc2SC)cc1.CC#N
InChIInChI=1S/C24H22S.C2H3N/c1-4-18(5-2)20-11-13-21(14-12-20)23-16-15-22(17-24(23)25-3)19-9-7-6-8-10-19;1-2-3/h4-17H,1H2,2-3H3;1H3/b18-5+;
InChIKeySFKBCGOSEZQXCT-RZFZGDDESA-N
MW383.56 g/mol
LogP7.86
Rot. Bonds5

About acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene

acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene (PubChem CID 144925358) has the molecular formula C26H25NS and a molecular weight of 383.56 g/mol. Its IUPAC name is acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene.

Molecular Properties

Compound Nameacetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene
PubChem CID144925358
Molecular FormulaC26H25NS
Molecular Weight383.56 g/mol
Exact Mass383.17
IUPAC Nameacetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene
SMILESC=C/C(=C\C)c1ccc(-c2ccc(-c3ccccc3)cc2SC)cc1.CC#N
InChIInChI=1S/C24H22S.C2H3N/c1-4-18(5-2)20-11-13-21(14-12-20)23-16-15-22(17-24(23)25-3)19-9-7-6-8-10-19;1-2-3/h4-17H,1H2,2-3H3;1H3/b18-5+;
InChIKeySFKBCGOSEZQXCT-RZFZGDDESA-N
XLogP7.86
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene?
The IUPAC name of acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene (CID 144925358) is acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene.
What is the SMILES notation for acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene?
The canonical SMILES for acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene is C=C/C(=C\C)c1ccc(-c2ccc(-c3ccccc3)cc2SC)cc1.CC#N.
What is the InChIKey of acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene?
The InChIKey is SFKBCGOSEZQXCT-RZFZGDDESA-N. The full InChI is InChI=1S/C24H22S.C2H3N/c1-4-18(5-2)20-11-13-21(14-12-20)23-16-15-22(17-24(23)25-3)19-9-7-6-8-10-19;1-2-3/h4-17H,1H2,2-3H3;1H3/b18-5+;.
What are the key properties of acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene?
acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene has a molecular weight of 383.56 g/mol, XLogP of 7.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-methylsulfanyl-1-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylbenzene is sourced from PubChem (CID 144925358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).