4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine

C17H27NO2S — CID 64657571

IUPAC4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine
SMILESCOc1ccc(S(=O)C2CC(C(C)(C)C)CCC2N)cc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)12-5-10-15(18)16(11-12)21(19)14-8-6-13(20-4)7-9-14/h6-9,12,15-16H,5,10-11,18H2,1-4H3
InChIKeyVFAKWZVTEXGGJR-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.34
Rot. Bonds3

About 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine

4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine (PubChem CID 64657571) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine
PubChem CID64657571
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC Name4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine
SMILESCOc1ccc(S(=O)C2CC(C(C)(C)C)CCC2N)cc1
InChIInChI=1S/C17H27NO2S/c1-17(2,3)12-5-10-15(18)16(11-12)21(19)14-8-6-13(20-4)7-9-14/h6-9,12,15-16H,5,10-11,18H2,1-4H3
InChIKeyVFAKWZVTEXGGJR-UHFFFAOYSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine (CID 64657571) is 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine is COc1ccc(S(=O)C2CC(C(C)(C)C)CCC2N)cc1.
What is the InChIKey of 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine?
The InChIKey is VFAKWZVTEXGGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-17(2,3)12-5-10-15(18)16(11-12)21(19)14-8-6-13(20-4)7-9-14/h6-9,12,15-16H,5,10-11,18H2,1-4H3.
What are the key properties of 4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine?
4-tert-butyl-2-(4-methoxyphenyl)sulfinylcyclohexan-1-amine has a molecular weight of 309.48 g/mol, XLogP of 3.34, 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-(4-methoxyphenyl)sulfinylcyclohexan-1-amine is sourced from PubChem (CID 64657571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).