2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile

C13H16N2O2S2 — CID 115671948

IUPAC2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1
InChIInChI=1S/C13H16N2O2S2/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6,8-10H2,1H3
InChIKeyALZZXANBAHVEPX-UHFFFAOYSA-N
MW296.42 g/mol
LogP1.88
Rot. Bonds3

About 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile

2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile (PubChem CID 115671948) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
PubChem CID115671948
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
SMILESCC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1
InChIInChI=1S/C13H16N2O2S2/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6,8-10H2,1H3
InChIKeyALZZXANBAHVEPX-UHFFFAOYSA-N
XLogP1.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
2-[4-(4-ethyl-3-methylpiperazin-1-yl)sulfonylphenyl]acetonitrile
CID 79203535
2-[4-[3-(1-aminoethyl)pyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 103976027
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115683063
2-[4-[3-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203418
2-[4-[2-(1-aminoethyl)morpholin-4-yl]sulfonylphenyl]acetonitrile
CID 115315299
1-[4-(cyanomethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 79185889
2-[4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylphenyl]acetonitrile
CID 79203402

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile (CID 115671948) is 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile is CC1CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1.
What is the InChIKey of 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The InChIKey is ALZZXANBAHVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-11-10-15(8-9-18-11)19(16,17)13-4-2-12(3-5-13)6-7-14/h2-5,11H,6,8-10H2,1H3.
What are the key properties of 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile has a molecular weight of 296.42 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 115671948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).