2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile

C10H18N2S — CID 65251203

IUPAC2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile
SMILESCC(C)(C#N)CCN1CCSCC1
InChIInChI=1S/C10H18N2S/c1-10(2,9-11)3-4-12-5-7-13-8-6-12/h3-8H2,1-2H3
InChIKeyZNNVKSOSUXDPSA-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.98
Rot. Bonds3

About 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile

2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile (PubChem CID 65251203) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile
PubChem CID65251203
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile
SMILESCC(C)(C#N)CCN1CCSCC1
InChIInChI=1S/C10H18N2S/c1-10(2,9-11)3-4-12-5-7-13-8-6-12/h3-8H2,1-2H3
InChIKeyZNNVKSOSUXDPSA-UHFFFAOYSA-N
XLogP1.98
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
4-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65250779
4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251805
2,2-dimethyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanenitrile
CID 65251719
2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
2,2-dimethyl-4-(3-methylpiperazin-1-yl)butanenitrile
CID 65449779
2,2-dimethyl-4-(2,2,6,6-tetramethylmorpholin-4-yl)butanenitrile
CID 102743878
4,4-dimethyl-5-(2-thiomorpholin-4-ylethylamino)pentanenitrile
CID 103699415
4-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylbutanenitrile
CID 107225980
2,2-dimethyl-4-(1,4-thiazepan-4-yl)butan-1-amine
CID 65247473
6-(4-tert-butylpiperazin-1-yl)-2,2-dimethylhexanenitrile
CID 106709889
4-(3,3-dimethylnonyl)thiomorpholine
CID 134441568

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile?
The IUPAC name of 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile (CID 65251203) is 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile?
The canonical SMILES for 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile is CC(C)(C#N)CCN1CCSCC1.
What is the InChIKey of 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile?
The InChIKey is ZNNVKSOSUXDPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-10(2,9-11)3-4-12-5-7-13-8-6-12/h3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile?
2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile has a molecular weight of 198.33 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-thiomorpholin-4-ylbutanenitrile is sourced from PubChem (CID 65251203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).