3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile

C13H17NO3S — CID 82181574

IUPAC3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
SMILESCc1ccc(OCCCS(=O)(=O)CCC#N)cc1
InChIInChI=1S/C13H17NO3S/c1-12-4-6-13(7-5-12)17-9-3-11-18(15,16)10-2-8-14/h4-7H,2-3,9-11H2,1H3
InChIKeyPJVNFIOWWQFMNQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.09
Rot. Bonds7

About 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile

3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile (PubChem CID 82181574) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
PubChem CID82181574
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
SMILESCc1ccc(OCCCS(=O)(=O)CCC#N)cc1
InChIInChI=1S/C13H17NO3S/c1-12-4-6-13(7-5-12)17-9-3-11-18(15,16)10-2-8-14/h4-7H,2-3,9-11H2,1H3
InChIKeyPJVNFIOWWQFMNQ-UHFFFAOYSA-N
XLogP2.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
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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Related Compounds

2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
4-[3-(2-methylsulfonylethylsulfonyl)propoxy]benzonitrile
CID 64691200
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
CID 82180993
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-(4-ethylsulfonylphenoxy)propanenitrile
CID 158725112
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
2-methyl-5-(4-methylphenoxy)-2-phenylpentanenitrile
CID 82137390
2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
CID 64692828

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile?
The IUPAC name of 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile (CID 82181574) is 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile.
What is the SMILES notation for 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile?
The canonical SMILES for 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile is Cc1ccc(OCCCS(=O)(=O)CCC#N)cc1.
What is the InChIKey of 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile?
The InChIKey is PJVNFIOWWQFMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-12-4-6-13(7-5-12)17-9-3-11-18(15,16)10-2-8-14/h4-7H,2-3,9-11H2,1H3.
What are the key properties of 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile?
3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile has a molecular weight of 267.35 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile is sourced from PubChem (CID 82181574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).