[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine

C16H31NO2S — CID 81334474

IUPAC[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(S(=O)C2CCOCC2)C1
InChIInChI=1S/C16H31NO2S/c1-16(2,3)13-5-4-12(11-17)15(10-13)20(18)14-6-8-19-9-7-14/h12-15H,4-11,17H2,1-3H3
InChIKeyXVPNKCBYXHTPLZ-UHFFFAOYSA-N
MW301.50 g/mol
LogP2.70
Rot. Bonds3

About [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine

[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine (PubChem CID 81334474) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine.

Molecular Properties

Compound Name[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine
PubChem CID81334474
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Name[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(S(=O)C2CCOCC2)C1
InChIInChI=1S/C16H31NO2S/c1-16(2,3)13-5-4-12(11-17)15(10-13)20(18)14-6-8-19-9-7-14/h12-15H,4-11,17H2,1-3H3
InChIKeyXVPNKCBYXHTPLZ-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(oxan-4-ylsulfinyl)-4-propylcyclohexyl]methanamine
CID 81332933
[4-tert-butyl-2-(oxan-4-yl)cyclohexyl]methanamine
CID 81011372
[4-tert-butyl-2-(3-methylbutan-2-ylsulfinyl)cyclohexyl]methanamine
CID 107767069
(4-tert-butyl-2-pentylsulfinylcyclohexyl)methanamine
CID 107766846
(2,4-ditert-butylcyclohexyl)methanamine
CID 81012705
(2-cyclohexylsulfinyl-4-ethylcyclohexyl)methanamine
CID 81329482
[4-(2-methylbutan-2-yl)-2-propan-2-ylsulfinylcyclohexyl]methanamine
CID 81329173
4-tert-butyl-2-tert-butylsulfinylcyclohexan-1-amine
CID 64652765
4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
CID 64692748
4-tert-butyl-2-butylsulfinylcyclohexan-1-amine
CID 64653726
4-tert-butyl-2-(oxan-4-ylsulfanyl)cyclohexan-1-amine
CID 64625572
[4-(2-methylbutan-2-yl)-2-thiophen-2-ylsulfinylcyclohexyl]methanamine
CID 81328942

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine?
The IUPAC name of [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine (CID 81334474) is [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine.
What is the SMILES notation for [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine?
The canonical SMILES for [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(S(=O)C2CCOCC2)C1.
What is the InChIKey of [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine?
The InChIKey is XVPNKCBYXHTPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-16(2,3)13-5-4-12(11-17)15(10-13)20(18)14-6-8-19-9-7-14/h12-15H,4-11,17H2,1-3H3.
What are the key properties of [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine?
[4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine has a molecular weight of 301.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(oxan-4-ylsulfinyl)cyclohexyl]methanamine is sourced from PubChem (CID 81334474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).