6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine

C13H27NO2S — CID 79847582

IUPAC6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine
SMILESCNC1C(S(=O)CCCOC)CCCC1(C)C
InChIInChI=1S/C13H27NO2S/c1-13(2)8-5-7-11(12(13)14-3)17(15)10-6-9-16-4/h11-12,14H,5-10H2,1-4H3
InChIKeyXDYKYSHWINSDKW-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.94
Rot. Bonds6

About 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine

6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine (PubChem CID 79847582) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine
PubChem CID79847582
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine
SMILESCNC1C(S(=O)CCCOC)CCCC1(C)C
InChIInChI=1S/C13H27NO2S/c1-13(2)8-5-7-11(12(13)14-3)17(15)10-6-9-16-4/h11-12,14H,5-10H2,1-4H3
InChIKeyXDYKYSHWINSDKW-UHFFFAOYSA-N
XLogP1.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine?
The IUPAC name of 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine (CID 79847582) is 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine.
What is the SMILES notation for 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine?
The canonical SMILES for 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine is CNC1C(S(=O)CCCOC)CCCC1(C)C.
What is the InChIKey of 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine?
The InChIKey is XDYKYSHWINSDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-13(2)8-5-7-11(12(13)14-3)17(15)10-6-9-16-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine?
6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine has a molecular weight of 261.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropylsulfinyl)-N,2,2-trimethylcyclohexan-1-amine is sourced from PubChem (CID 79847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).