(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol

C11H23NO3S — CID 138485413

IUPAC(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol
SMILESCC1NCCC[C@H]1C(C)[C@H](O)CS(C)(=O)=O
InChIInChI=1S/C11H23NO3S/c1-8(11(13)7-16(3,14)15)10-5-4-6-12-9(10)2/h8-13H,4-7H2,1-3H3/t8?,9?,10-,11+/m0/s1
InChIKeyRRMGJLXVWSZZKB-WFBLGPOFSA-N
MW249.38 g/mol
LogP0.42
Rot. Bonds4

About (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol

(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol (PubChem CID 138485413) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol.

Molecular Properties

Compound Name(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol
PubChem CID138485413
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol
SMILESCC1NCCC[C@H]1C(C)[C@H](O)CS(C)(=O)=O
InChIInChI=1S/C11H23NO3S/c1-8(11(13)7-16(3,14)15)10-5-4-6-12-9(10)2/h8-13H,4-7H2,1-3H3/t8?,9?,10-,11+/m0/s1
InChIKeyRRMGJLXVWSZZKB-WFBLGPOFSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol?
The IUPAC name of (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol (CID 138485413) is (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol.
What is the SMILES notation for (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol?
The canonical SMILES for (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol is CC1NCCC[C@H]1C(C)[C@H](O)CS(C)(=O)=O.
What is the InChIKey of (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol?
The InChIKey is RRMGJLXVWSZZKB-WFBLGPOFSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-8(11(13)7-16(3,14)15)10-5-4-6-12-9(10)2/h8-13H,4-7H2,1-3H3/t8?,9?,10-,11+/m0/s1.
What are the key properties of (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol?
(2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol has a molecular weight of 249.38 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-2-methylpiperidin-3-yl]-1-methylsulfonylbutan-2-ol is sourced from PubChem (CID 138485413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).