(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine

C9H19NO2S — CID 118531756

IUPAC(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine
SMILESC[C@H]1C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C9H19NO2S/c1-6-4-7(2)9(8(10)5-6)13(3,11)12/h6-9H,4-5,10H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyNDWQBVOMQFZUEP-XAVMHZPKSA-N
MW205.32 g/mol
LogP0.79
Rot. Bonds1

About (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine

(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine (PubChem CID 118531756) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound Name(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine
PubChem CID118531756
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine
SMILESC[C@H]1C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C1
InChIInChI=1S/C9H19NO2S/c1-6-4-7(2)9(8(10)5-6)13(3,11)12/h6-9H,4-5,10H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyNDWQBVOMQFZUEP-XAVMHZPKSA-N
XLogP0.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine?
The IUPAC name of (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine (CID 118531756) is (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine is C[C@H]1C[C@@H](N)[C@@H](S(C)(=O)=O)[C@@H](C)C1.
What is the InChIKey of (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine?
The InChIKey is NDWQBVOMQFZUEP-XAVMHZPKSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-6-4-7(2)9(8(10)5-6)13(3,11)12/h6-9H,4-5,10H2,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine?
(1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine has a molecular weight of 205.32 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5R)-3,5-dimethyl-2-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 118531756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).