2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile

C11H13NO3S — CID 82180986

IUPAC2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
SMILESCc1ccc(OCCS(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H13NO3S/c1-10-2-4-11(5-3-10)15-7-9-16(13,14)8-6-12/h2-5H,7-9H2,1H3
InChIKeyWAKVRYSKEFBYDU-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.31
Rot. Bonds5

About 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile

2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile (PubChem CID 82180986) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
PubChem CID82180986
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
SMILESCc1ccc(OCCS(=O)(=O)CC#N)cc1
InChIInChI=1S/C11H13NO3S/c1-10-2-4-11(5-3-10)15-7-9-16(13,14)8-6-12/h2-5H,7-9H2,1H3
InChIKeyWAKVRYSKEFBYDU-UHFFFAOYSA-N
XLogP1.31
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-methylphenoxy)propylsulfonyl]propanenitrile
CID 82181574
2-[3-(4-methoxyphenoxy)propylsulfonyl]acetonitrile
CID 82180996
2-[3-(4-chlorophenoxy)propylsulfonyl]acetonitrile
CID 82180993
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
CID 82178347
2-[4-[2-(2-methylsulfonylethylsulfonyl)ethoxy]phenyl]acetonitrile
CID 64692828
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
1-(2-ethylsulfonylethoxy)-4-propan-2-ylbenzene
CID 64764761
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
N-[3-(4-cyanophenoxy)propyl]-4-methylbenzenesulfonamide
CID 177415345
3-[2-(3-methylphenoxy)ethylsulfonylmethyl]benzonitrile
CID 94805069

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile?
The IUPAC name of 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile (CID 82180986) is 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile.
What is the SMILES notation for 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile?
The canonical SMILES for 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile is Cc1ccc(OCCS(=O)(=O)CC#N)cc1.
What is the InChIKey of 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile?
The InChIKey is WAKVRYSKEFBYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-10-2-4-11(5-3-10)15-7-9-16(13,14)8-6-12/h2-5H,7-9H2,1H3.
What are the key properties of 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile?
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile has a molecular weight of 239.30 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile is sourced from PubChem (CID 82180986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).