4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile

C16H28N2S — CID 43291816

IUPAC4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N2CCSCC2)C1
InChIInChI=1S/C16H28N2S/c1-4-16(2,3)14-6-5-13(12-17)15(11-14)18-7-9-19-10-8-18/h13-15H,4-11H2,1-3H3
InChIKeyODWZGOOVNYUYKW-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.78
Rot. Bonds3

About 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile (PubChem CID 43291816) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile
PubChem CID43291816
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(N2CCSCC2)C1
InChIInChI=1S/C16H28N2S/c1-4-16(2,3)14-6-5-13(12-17)15(11-14)18-7-9-19-10-8-18/h13-15H,4-11H2,1-3H3
InChIKeyODWZGOOVNYUYKW-UHFFFAOYSA-N
XLogP3.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile (CID 43291816) is 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(N2CCSCC2)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile?
The InChIKey is ODWZGOOVNYUYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-4-16(2,3)14-6-5-13(12-17)15(11-14)18-7-9-19-10-8-18/h13-15H,4-11H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 280.48 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43291816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).