5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine

C12H27NOS — CID 103035700

IUPAC5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine
SMILESCOC(C)(C)CCC(N)CSCC(C)C
InChIInChI=1S/C12H27NOS/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10-11H,6-9,13H2,1-5H3
InChIKeyMQHWBBANEKMVGC-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.91
Rot. Bonds8

About 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine

5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine (PubChem CID 103035700) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine.

Molecular Properties

Compound Name5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine
PubChem CID103035700
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine
SMILESCOC(C)(C)CCC(N)CSCC(C)C
InChIInChI=1S/C12H27NOS/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10-11H,6-9,13H2,1-5H3
InChIKeyMQHWBBANEKMVGC-UHFFFAOYSA-N
XLogP2.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine?
The IUPAC name of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine (CID 103035700) is 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine.
What is the SMILES notation for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine?
The canonical SMILES for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine is COC(C)(C)CCC(N)CSCC(C)C.
What is the InChIKey of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine?
The InChIKey is MQHWBBANEKMVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-10(2)8-15-9-11(13)6-7-12(3,4)14-5/h10-11H,6-9,13H2,1-5H3.
What are the key properties of 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine?
5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine has a molecular weight of 233.42 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-1-(2-methylpropylsulfanyl)hexan-2-amine is sourced from PubChem (CID 103035700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).