3-(benzenesulfinyl)pentanenitrile

C11H13NOS — CID 64690029

IUPAC3-(benzenesulfinyl)pentanenitrile
SMILESCCC(CC#N)S(=O)c1ccccc1
InChIInChI=1S/C11H13NOS/c1-2-10(8-9-12)14(13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3
InChIKeyUUCZGBGAZGSJEQ-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.49
Rot. Bonds4

About 3-(benzenesulfinyl)pentanenitrile

3-(benzenesulfinyl)pentanenitrile (PubChem CID 64690029) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 3-(benzenesulfinyl)pentanenitrile.

Molecular Properties

Compound Name3-(benzenesulfinyl)pentanenitrile
PubChem CID64690029
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name3-(benzenesulfinyl)pentanenitrile
SMILESCCC(CC#N)S(=O)c1ccccc1
InChIInChI=1S/C11H13NOS/c1-2-10(8-9-12)14(13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3
InChIKeyUUCZGBGAZGSJEQ-UHFFFAOYSA-N
XLogP2.49
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)pentanenitrile?
The IUPAC name of 3-(benzenesulfinyl)pentanenitrile (CID 64690029) is 3-(benzenesulfinyl)pentanenitrile.
What is the SMILES notation for 3-(benzenesulfinyl)pentanenitrile?
The canonical SMILES for 3-(benzenesulfinyl)pentanenitrile is CCC(CC#N)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)pentanenitrile?
The InChIKey is UUCZGBGAZGSJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-10(8-9-12)14(13)11-6-4-3-5-7-11/h3-7,10H,2,8H2,1H3.
What are the key properties of 3-(benzenesulfinyl)pentanenitrile?
3-(benzenesulfinyl)pentanenitrile has a molecular weight of 207.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)pentanenitrile is sourced from PubChem (CID 64690029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).