(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride

C7H16ClNO3S — CID 70871986

IUPAC(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride
SMILESCS(=O)(=O)C[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C7H15NO3S.ClH/c1-12(9,10)5-7-3-2-6(8)4-11-7;/h6-7H,2-5,8H2,1H3;1H/t6-,7+;/m1./s1
InChIKeyTZBYMTYLWVLJAE-HHQFNNIRSA-N
MW229.73 g/mol
LogP-0.04
Rot. Bonds2

About (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride

(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride (PubChem CID 70871986) has the molecular formula C7H16ClNO3S and a molecular weight of 229.73 g/mol. Its IUPAC name is (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride.

Molecular Properties

Compound Name(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride
PubChem CID70871986
Molecular FormulaC7H16ClNO3S
Molecular Weight229.73 g/mol
Exact Mass229.05
IUPAC Name(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride
SMILESCS(=O)(=O)C[C@@H]1CC[C@@H](N)CO1.Cl
InChIInChI=1S/C7H15NO3S.ClH/c1-12(9,10)5-7-3-2-6(8)4-11-7;/h6-7H,2-5,8H2,1H3;1H/t6-,7+;/m1./s1
InChIKeyTZBYMTYLWVLJAE-HHQFNNIRSA-N
XLogP-0.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride?
The IUPAC name of (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride (CID 70871986) is (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride.
What is the SMILES notation for (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride?
The canonical SMILES for (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride is CS(=O)(=O)C[C@@H]1CC[C@@H](N)CO1.Cl.
What is the InChIKey of (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride?
The InChIKey is TZBYMTYLWVLJAE-HHQFNNIRSA-N. The full InChI is InChI=1S/C7H15NO3S.ClH/c1-12(9,10)5-7-3-2-6(8)4-11-7;/h6-7H,2-5,8H2,1H3;1H/t6-,7+;/m1./s1.
What are the key properties of (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride?
(3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride has a molecular weight of 229.73 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-(methylsulfonylmethyl)oxan-3-amine;hydrochloride is sourced from PubChem (CID 70871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).