1-phenylsulfanylbut-1-enylsulfanylbenzene

C16H16S2 — CID 12564732

IUPAC1-phenylsulfanylbut-1-enylsulfanylbenzene
SMILESCCC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-13H,2H2,1H3
InChIKeyUUDAZRQPWBKCDS-UHFFFAOYSA-N
MW272.44 g/mol
LogP5.82
Rot. Bonds5

About 1-phenylsulfanylbut-1-enylsulfanylbenzene

1-phenylsulfanylbut-1-enylsulfanylbenzene (PubChem CID 12564732) has the molecular formula C16H16S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 1-phenylsulfanylbut-1-enylsulfanylbenzene.

Molecular Properties

Compound Name1-phenylsulfanylbut-1-enylsulfanylbenzene
PubChem CID12564732
Molecular FormulaC16H16S2
Molecular Weight272.44 g/mol
Exact Mass272.07
IUPAC Name1-phenylsulfanylbut-1-enylsulfanylbenzene
SMILESCCC=C(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-13H,2H2,1H3
InChIKeyUUDAZRQPWBKCDS-UHFFFAOYSA-N
XLogP5.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.44
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylbut-1-enylsulfanylbenzene?
The IUPAC name of 1-phenylsulfanylbut-1-enylsulfanylbenzene (CID 12564732) is 1-phenylsulfanylbut-1-enylsulfanylbenzene.
What is the SMILES notation for 1-phenylsulfanylbut-1-enylsulfanylbenzene?
The canonical SMILES for 1-phenylsulfanylbut-1-enylsulfanylbenzene is CCC=C(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of 1-phenylsulfanylbut-1-enylsulfanylbenzene?
The InChIKey is UUDAZRQPWBKCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16S2/c1-2-9-16(17-14-10-5-3-6-11-14)18-15-12-7-4-8-13-15/h3-13H,2H2,1H3.
What are the key properties of 1-phenylsulfanylbut-1-enylsulfanylbenzene?
1-phenylsulfanylbut-1-enylsulfanylbenzene has a molecular weight of 272.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylbut-1-enylsulfanylbenzene is sourced from PubChem (CID 12564732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).