[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine

C13H27NO2S — CID 64698061

IUPAC[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO2S/c1-5-13(2,3)11-7-6-10(9-14)12(8-11)17(4,15)16/h10-12H,5-9,14H2,1-4H3
InChIKeyWHKKXEXSQWYPRZ-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.21
Rot. Bonds4

About [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine

[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine (PubChem CID 64698061) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine
PubChem CID64698061
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine
SMILESCCC(C)(C)C1CCC(CN)C(S(C)(=O)=O)C1
InChIInChI=1S/C13H27NO2S/c1-5-13(2,3)11-7-6-10(9-14)12(8-11)17(4,15)16/h10-12H,5-9,14H2,1-4H3
InChIKeyWHKKXEXSQWYPRZ-UHFFFAOYSA-N
XLogP2.21
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine?
The IUPAC name of [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine (CID 64698061) is [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine.
What is the SMILES notation for [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine?
The canonical SMILES for [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine is CCC(C)(C)C1CCC(CN)C(S(C)(=O)=O)C1.
What is the InChIKey of [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine?
The InChIKey is WHKKXEXSQWYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-13(2,3)11-7-6-10(9-14)12(8-11)17(4,15)16/h10-12H,5-9,14H2,1-4H3.
What are the key properties of [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine?
[4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine has a molecular weight of 261.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)-2-methylsulfonylcyclohexyl]methanamine is sourced from PubChem (CID 64698061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).