3-phenylsulfanylpropylsulfanylbenzene

C15H16S2 — CID 576113

IUPAC3-phenylsulfanylpropylsulfanylbenzene
SMILESc1ccc(SCCCSc2ccccc2)cc1
InChIInChI=1S/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyYNNYXLLXSONLCU-UHFFFAOYSA-N
MW260.43 g/mol
LogP4.96
Rot. Bonds6

About 3-phenylsulfanylpropylsulfanylbenzene

3-phenylsulfanylpropylsulfanylbenzene (PubChem CID 576113) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is 3-phenylsulfanylpropylsulfanylbenzene.

Molecular Properties

Compound Name3-phenylsulfanylpropylsulfanylbenzene
PubChem CID576113
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name3-phenylsulfanylpropylsulfanylbenzene
SMILESc1ccc(SCCCSc2ccccc2)cc1
InChIInChI=1S/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeyYNNYXLLXSONLCU-UHFFFAOYSA-N
XLogP4.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.96
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 3-phenylsulfanylpropylsulfanylbenzene?
The IUPAC name of 3-phenylsulfanylpropylsulfanylbenzene (CID 576113) is 3-phenylsulfanylpropylsulfanylbenzene.
What is the SMILES notation for 3-phenylsulfanylpropylsulfanylbenzene?
The canonical SMILES for 3-phenylsulfanylpropylsulfanylbenzene is c1ccc(SCCCSc2ccccc2)cc1.
What is the InChIKey of 3-phenylsulfanylpropylsulfanylbenzene?
The InChIKey is YNNYXLLXSONLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16S2/c1-3-8-14(9-4-1)16-12-7-13-17-15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of 3-phenylsulfanylpropylsulfanylbenzene?
3-phenylsulfanylpropylsulfanylbenzene has a molecular weight of 260.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropylsulfanylbenzene is sourced from PubChem (CID 576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).