(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane

C21H24OS — CID 10663771

IUPAC(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane
SMILESC(\SCCc1ccccc1)=C1\CCOCC1Cc1ccccc1
InChIInChI=1S/C21H24OS/c1-3-7-18(8-4-1)12-14-23-17-20-11-13-22-16-21(20)15-19-9-5-2-6-10-19/h1-10,17,21H,11-16H2/b20-17+
InChIKeyLNRQOYWYFJASJX-LVZFUZTISA-N
MW324.49 g/mol
LogP5.13
Rot. Bonds6

About (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane

(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane (PubChem CID 10663771) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane.

Molecular Properties

Compound Name(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane
PubChem CID10663771
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane
SMILESC(\SCCc1ccccc1)=C1\CCOCC1Cc1ccccc1
InChIInChI=1S/C21H24OS/c1-3-7-18(8-4-1)12-14-23-17-20-11-13-22-16-21(20)15-19-9-5-2-6-10-19/h1-10,17,21H,11-16H2/b20-17+
InChIKeyLNRQOYWYFJASJX-LVZFUZTISA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
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(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
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Vusvxipfuymiia-uhfffaoysa-
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Frequently Asked Questions

What is the IUPAC name of (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane?
The IUPAC name of (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane (CID 10663771) is (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane.
What is the SMILES notation for (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane?
The canonical SMILES for (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane is C(\SCCc1ccccc1)=C1\CCOCC1Cc1ccccc1.
What is the InChIKey of (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane?
The InChIKey is LNRQOYWYFJASJX-LVZFUZTISA-N. The full InChI is InChI=1S/C21H24OS/c1-3-7-18(8-4-1)12-14-23-17-20-11-13-22-16-21(20)15-19-9-5-2-6-10-19/h1-10,17,21H,11-16H2/b20-17+.
What are the key properties of (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane?
(4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane has a molecular weight of 324.49 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-benzyl-4-(2-phenylethylsulfanylmethylidene)oxane is sourced from PubChem (CID 10663771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).