5-(3-methoxyphenyl)sulfinylpentanenitrile

C12H15NO2S — CID 63791056

IUPAC5-(3-methoxyphenyl)sulfinylpentanenitrile
SMILESCOc1cccc(S(=O)CCCCC#N)c1
InChIInChI=1S/C12H15NO2S/c1-15-11-6-5-7-12(10-11)16(14)9-4-2-3-8-13/h5-7,10H,2-4,9H2,1H3
InChIKeyIUAJSAJSROMEGQ-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.50
Rot. Bonds6

About 5-(3-methoxyphenyl)sulfinylpentanenitrile

5-(3-methoxyphenyl)sulfinylpentanenitrile (PubChem CID 63791056) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)sulfinylpentanenitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)sulfinylpentanenitrile
PubChem CID63791056
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name5-(3-methoxyphenyl)sulfinylpentanenitrile
SMILESCOc1cccc(S(=O)CCCCC#N)c1
InChIInChI=1S/C12H15NO2S/c1-15-11-6-5-7-12(10-11)16(14)9-4-2-3-8-13/h5-7,10H,2-4,9H2,1H3
InChIKeyIUAJSAJSROMEGQ-UHFFFAOYSA-N
XLogP2.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.50
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-(3-methoxyphenyl)sulfinyl-N-methylpropan-1-amine
CID 64659138
4-(3-methoxyphenyl)sulfinylbutanoic acid
CID 61304341
6-(3-methoxyphenyl)sulfinylhexan-3-amine
CID 106807932
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64659343
N-[3-(3-methoxyphenyl)sulfinylpropyl]-2-methylpropan-2-amine
CID 64659145
5-(3,4-dimethylphenyl)sulfinylpentanenitrile
CID 63790520
N-[2-(3-methoxyphenyl)sulfinylethyl]cyclopropanamine
CID 64659518
3-[2-(3-methoxyphenyl)sulfinylethoxy]aniline
CID 61302237
4-(4-cyanobutylsulfinyl)benzoic acid
CID 54966273
5-(2,3-dihydro-1H-inden-5-ylsulfinyl)pentanenitrile
CID 63793177
4-fluoro-2-[(3-methoxyphenyl)sulfinylmethyl]benzonitrile
CID 107909363
1-(3-methoxyphenyl)sulfinylbutan-2-one
CID 64640851

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)sulfinylpentanenitrile?
The IUPAC name of 5-(3-methoxyphenyl)sulfinylpentanenitrile (CID 63791056) is 5-(3-methoxyphenyl)sulfinylpentanenitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)sulfinylpentanenitrile?
The canonical SMILES for 5-(3-methoxyphenyl)sulfinylpentanenitrile is COc1cccc(S(=O)CCCCC#N)c1.
What is the InChIKey of 5-(3-methoxyphenyl)sulfinylpentanenitrile?
The InChIKey is IUAJSAJSROMEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-15-11-6-5-7-12(10-11)16(14)9-4-2-3-8-13/h5-7,10H,2-4,9H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)sulfinylpentanenitrile?
5-(3-methoxyphenyl)sulfinylpentanenitrile has a molecular weight of 237.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)sulfinylpentanenitrile is sourced from PubChem (CID 63791056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).