3-phenylsulfanylpropylsulfinylmethylbenzene

C16H18OS2 — CID 13182744

IUPAC3-phenylsulfanylpropylsulfinylmethylbenzene
SMILESO=S(CCCSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H18OS2/c17-19(14-15-8-3-1-4-9-15)13-7-12-18-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyOROQNHGUXGUXAU-UHFFFAOYSA-N
MW290.45 g/mol
LogP4.12
Rot. Bonds7

About 3-phenylsulfanylpropylsulfinylmethylbenzene

3-phenylsulfanylpropylsulfinylmethylbenzene (PubChem CID 13182744) has the molecular formula C16H18OS2 and a molecular weight of 290.45 g/mol. Its IUPAC name is 3-phenylsulfanylpropylsulfinylmethylbenzene.

Molecular Properties

Compound Name3-phenylsulfanylpropylsulfinylmethylbenzene
PubChem CID13182744
Molecular FormulaC16H18OS2
Molecular Weight290.45 g/mol
Exact Mass290.08
IUPAC Name3-phenylsulfanylpropylsulfinylmethylbenzene
SMILESO=S(CCCSc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H18OS2/c17-19(14-15-8-3-1-4-9-15)13-7-12-18-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2
InChIKeyOROQNHGUXGUXAU-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 54.12
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-phenylsulfanylpropylsulfinylmethylbenzene?
The IUPAC name of 3-phenylsulfanylpropylsulfinylmethylbenzene (CID 13182744) is 3-phenylsulfanylpropylsulfinylmethylbenzene.
What is the SMILES notation for 3-phenylsulfanylpropylsulfinylmethylbenzene?
The canonical SMILES for 3-phenylsulfanylpropylsulfinylmethylbenzene is O=S(CCCSc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropylsulfinylmethylbenzene?
The InChIKey is OROQNHGUXGUXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS2/c17-19(14-15-8-3-1-4-9-15)13-7-12-18-16-10-5-2-6-11-16/h1-6,8-11H,7,12-14H2.
What are the key properties of 3-phenylsulfanylpropylsulfinylmethylbenzene?
3-phenylsulfanylpropylsulfinylmethylbenzene has a molecular weight of 290.45 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropylsulfinylmethylbenzene is sourced from PubChem (CID 13182744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).