5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile

C18H19NO3S — CID 60527948

IUPAC5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H19NO3S/c19-13-7-2-8-14-23(20,21)15-16-9-5-6-12-18(16)22-17-10-3-1-4-11-17/h1,3-6,9-12H,2,7-8,14-15H2
InChIKeyICPHXUUSUYLAMA-UHFFFAOYSA-N
MW329.42 g/mol
LogP4.09
Rot. Bonds8

About 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile

5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile (PubChem CID 60527948) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile.

Molecular Properties

Compound Name5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile
PubChem CID60527948
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile
SMILESN#CCCCCS(=O)(=O)Cc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H19NO3S/c19-13-7-2-8-14-23(20,21)15-16-9-5-6-12-18(16)22-17-10-3-1-4-11-17/h1,3-6,9-12H,2,7-8,14-15H2
InChIKeyICPHXUUSUYLAMA-UHFFFAOYSA-N
XLogP4.09
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.09
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

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(2R)-2-[(2-phenoxyphenyl)methylsulfonyl]propanamide
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1-N,1-N,2-N,2-N-tetrakis(3-cyanopropyl)benzene-1,2-disulfonamide
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5-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfonyl]pentanenitrile
CID 52693375
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
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CID 28704824
1-benzyl-2-phenoxybenzene;phosphane
CID 174871749
2-(2-phenoxyphenyl)ethanethiol
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3-(2-phenoxyphenyl)propan-1-amine;phosphane
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Frequently Asked Questions

What is the IUPAC name of 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile?
The IUPAC name of 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile (CID 60527948) is 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile.
What is the SMILES notation for 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile?
The canonical SMILES for 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile is N#CCCCCS(=O)(=O)Cc1ccccc1Oc1ccccc1.
What is the InChIKey of 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile?
The InChIKey is ICPHXUUSUYLAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c19-13-7-2-8-14-23(20,21)15-16-9-5-6-12-18(16)22-17-10-3-1-4-11-17/h1,3-6,9-12H,2,7-8,14-15H2.
What are the key properties of 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile?
5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile has a molecular weight of 329.42 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-phenoxyphenyl)methylsulfonyl]pentanenitrile is sourced from PubChem (CID 60527948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).