3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile

C16H14ClNO2S — CID 99795021

IUPAC3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
SMILESCOc1ccc(C[S@](=O)Cc2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-20-16-6-5-14(8-15(16)17)11-21(19)10-13-4-2-3-12(7-13)9-18/h2-8H,10-11H2,1H3/t21-/m1/s1
InChIKeyYGFAYPVKTJUITG-OAQYLSRUSA-N
MW319.81 g/mol
LogP3.67
Rot. Bonds5

About 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile

3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile (PubChem CID 99795021) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
PubChem CID99795021
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile
SMILESCOc1ccc(C[S@](=O)Cc2cccc(C#N)c2)cc1Cl
InChIInChI=1S/C16H14ClNO2S/c1-20-16-6-5-14(8-15(16)17)11-21(19)10-13-4-2-3-12(7-13)9-18/h2-8H,10-11H2,1H3/t21-/m1/s1
InChIKeyYGFAYPVKTJUITG-OAQYLSRUSA-N
XLogP3.67
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 130611614
3-[(2-chlorophenyl)methylsulfinylmethyl]-4-methoxybenzonitrile
CID 103291275
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-3-cyanobenzamide
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4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
3-(pentylsulfinylmethyl)benzonitrile
CID 103912051
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412
2-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]-1-methylimidazole
CID 99833081
3-(2-aminobutylsulfinylmethyl)benzonitrile
CID 81188233
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
CID 32661982
3-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 60917854
3-chloro-4-[(3,4-dimethoxyphenyl)methoxy]benzonitrile
CID 61389153
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630

Frequently Asked Questions

What is the IUPAC name of 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile?
The IUPAC name of 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile (CID 99795021) is 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile is COc1ccc(C[S@](=O)Cc2cccc(C#N)c2)cc1Cl.
What is the InChIKey of 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile?
The InChIKey is YGFAYPVKTJUITG-OAQYLSRUSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c1-20-16-6-5-14(8-15(16)17)11-21(19)10-13-4-2-3-12(7-13)9-18/h2-8H,10-11H2,1H3/t21-/m1/s1.
What are the key properties of 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile?
3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile has a molecular weight of 319.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(R)-(3-chloro-4-methoxyphenyl)methylsulfinyl]methyl]benzonitrile is sourced from PubChem (CID 99795021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).