[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene

C16H16S2 — CID 15920993

IUPAC[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
SMILESC(=C/Sc1ccccc1)\CCSc1ccccc1
InChIInChI=1S/C16H16S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
InChIKeyVXPZPERAFRARQB-NTUHNPAUSA-N
MW272.44 g/mol
LogP5.47
Rot. Bonds6

About [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene

[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene (PubChem CID 15920993) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene.

Molecular Properties

Compound Name[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
PubChem CID15920993
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
SMILESC(=C/Sc1ccccc1)\CCSc1ccccc1
InChIInChI=1S/C16H16S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+
InChIKeyVXPZPERAFRARQB-NTUHNPAUSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene?
The IUPAC name of [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene (CID 15920993) is [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene.
What is the SMILES notation for [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene?
The canonical SMILES for [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene is C(=C/Sc1ccccc1)\CCSc1ccccc1.
What is the InChIKey of [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene?
The InChIKey is VXPZPERAFRARQB-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H16S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H,8,14H2/b13-7+.
What are the key properties of [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene?
[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene has a molecular weight of 272.44 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene is sourced from PubChem (CID 15920993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).