(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid

C7H13NO2S — CID 11984304

IUPAC(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN[C@H]1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyPPNGSCRYZMXTEK-YFKPBYRVSA-N
MW175.25 g/mol
LogP0.55
Rot. Bonds1

About (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid

(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid (PubChem CID 11984304) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid
PubChem CID11984304
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN[C@H]1C(=O)O
InChIInChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeyPPNGSCRYZMXTEK-YFKPBYRVSA-N
XLogP0.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid (CID 11984304) is (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid is CC1(C)SCCN[C@H]1C(=O)O.
What is the InChIKey of (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid?
The InChIKey is PPNGSCRYZMXTEK-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-7(2)5(6(9)10)8-3-4-11-7/h5,8H,3-4H2,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid?
(3S)-2,2-dimethylthiomorpholine-3-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 11984304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).