2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile

C14H18N2O2S2 — CID 115683063

IUPAC2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1
InChIInChI=1S/C14H18N2O2S2/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7,9-11H2,1-2H3
InChIKeyWEKFASSHFPBUGZ-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.27
Rot. Bonds3

About 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile

2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile (PubChem CID 115683063) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
PubChem CID115683063
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
SMILESCC1(C)CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1
InChIInChI=1S/C14H18N2O2S2/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7,9-11H2,1-2H3
InChIKeyWEKFASSHFPBUGZ-UHFFFAOYSA-N
XLogP2.27
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3,3-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 79195551
2-[4-(2-methylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile
CID 115671948
5-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-2-fluorobenzonitrile
CID 115683060
4-[4-(bromomethyl)phenyl]sulfonyl-7,7-dimethyl-1,4-thiazepane
CID 107458002
4-[(6-chloro-3-pyridinyl)sulfonyl]-2,2-dimethylthiomorpholine
CID 115683090
2-[4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 103721169
2-[4-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79410030
2-[4-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)phenyl]acetonitrile
CID 103947030
2-[4-(3,4-dimethylpiperidin-1-yl)sulfonylphenyl]acetonitrile
CID 115872304
3-(2,2-dimethylthiomorpholin-4-yl)sulfonylbenzenesulfonyl fluoride
CID 114791781
2-[4-(3-aminopyrrolidin-1-yl)sulfonylphenyl]acetonitrile
CID 165180543
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]acetonitrile
CID 79185826

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The IUPAC name of 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile (CID 115683063) is 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile.
What is the SMILES notation for 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The canonical SMILES for 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile is CC1(C)CN(S(=O)(=O)c2ccc(CC#N)cc2)CCS1.
What is the InChIKey of 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
The InChIKey is WEKFASSHFPBUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7,9-11H2,1-2H3.
What are the key properties of 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile?
2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile has a molecular weight of 310.44 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-dimethylthiomorpholin-4-yl)sulfonylphenyl]acetonitrile is sourced from PubChem (CID 115683063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).