3-(3-methylsulfonylpropylsulfanyl)benzonitrile

C11H13NO2S2 — CID 71970813

IUPAC3-(3-methylsulfonylpropylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCCSc1cccc(C#N)c1
InChIInChI=1S/C11H13NO2S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyDIWVIYSQQFGFIJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.09
Rot. Bonds5

About 3-(3-methylsulfonylpropylsulfanyl)benzonitrile

3-(3-methylsulfonylpropylsulfanyl)benzonitrile (PubChem CID 71970813) has the molecular formula C11H13NO2S2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylsulfanyl)benzonitrile
PubChem CID71970813
Molecular FormulaC11H13NO2S2
Molecular Weight255.36 g/mol
Exact Mass255.04
IUPAC Name3-(3-methylsulfonylpropylsulfanyl)benzonitrile
SMILESCS(=O)(=O)CCCSc1cccc(C#N)c1
InChIInChI=1S/C11H13NO2S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8H,3,6-7H2,1H3
InChIKeyDIWVIYSQQFGFIJ-UHFFFAOYSA-N
XLogP2.09
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylsulfonylpropylsulfanyl)benzonitrile?
The IUPAC name of 3-(3-methylsulfonylpropylsulfanyl)benzonitrile (CID 71970813) is 3-(3-methylsulfonylpropylsulfanyl)benzonitrile.
What is the SMILES notation for 3-(3-methylsulfonylpropylsulfanyl)benzonitrile?
The canonical SMILES for 3-(3-methylsulfonylpropylsulfanyl)benzonitrile is CS(=O)(=O)CCCSc1cccc(C#N)c1.
What is the InChIKey of 3-(3-methylsulfonylpropylsulfanyl)benzonitrile?
The InChIKey is DIWVIYSQQFGFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S2/c1-16(13,14)7-3-6-15-11-5-2-4-10(8-11)9-12/h2,4-5,8H,3,6-7H2,1H3.
What are the key properties of 3-(3-methylsulfonylpropylsulfanyl)benzonitrile?
3-(3-methylsulfonylpropylsulfanyl)benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylsulfanyl)benzonitrile is sourced from PubChem (CID 71970813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).