3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile

C13H17NO2S — CID 64690234

IUPAC3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
SMILESCOCCCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-16-10-5-11-17(15)13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3
InChIKeyYRSRXXSLLMIADO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.43
Rot. Bonds7

About 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile

3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile (PubChem CID 64690234) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
PubChem CID64690234
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile
SMILESCOCCCS(=O)C(CC#N)c1ccccc1
InChIInChI=1S/C13H17NO2S/c1-16-10-5-11-17(15)13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3
InChIKeyYRSRXXSLLMIADO-UHFFFAOYSA-N
XLogP2.43
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyethylsulfinyl)-3-phenylpropanenitrile
CID 64691543
3-(3-methylbutylsulfinyl)-3-phenylpropanenitrile
CID 107767357
3-(3-methoxypropoxy)-3-phenylpropanenitrile
CID 115001313
[[(R)-2-methoxyethylsulfinyl]-phenylmethyl]benzene
CID 129383250
3-(2-methoxyethoxyamino)-3-phenylpropanenitrile
CID 82722769
3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
N-ethyl-2-(3-methoxypropylsulfinyl)-1-phenylethanamine
CID 64658613
2-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 64691269
3-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanenitrile
CID 62780401
2-(2-methoxyethylsulfinyl)-1,2-diphenylethanamine
CID 64653091
3-(3-methylbutoxy)-3-phenylpropanenitrile
CID 115001730
3-pentoxy-3-phenylpropanenitrile
CID 67356986

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile?
The IUPAC name of 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile (CID 64690234) is 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile?
The canonical SMILES for 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile is COCCCS(=O)C(CC#N)c1ccccc1.
What is the InChIKey of 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile?
The InChIKey is YRSRXXSLLMIADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-16-10-5-11-17(15)13(8-9-14)12-6-3-2-4-7-12/h2-4,6-7,13H,5,8,10-11H2,1H3.
What are the key properties of 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile?
3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile has a molecular weight of 251.35 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropylsulfinyl)-3-phenylpropanenitrile is sourced from PubChem (CID 64690234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).