4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid

C11H21NO4S2 — CID 106727671

IUPAC4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCSCC1C(=O)O
InChIInChI=1S/C11H21NO4S2/c1-11(2,3)18(15,16)7-5-12-4-6-17-8-9(12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyPVEWMDDKPIGRSF-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.70
Rot. Bonds4

About 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid

4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid (PubChem CID 106727671) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
PubChem CID106727671
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC Name4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)CCN1CCSCC1C(=O)O
InChIInChI=1S/C11H21NO4S2/c1-11(2,3)18(15,16)7-5-12-4-6-17-8-9(12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14)
InChIKeyPVEWMDDKPIGRSF-UHFFFAOYSA-N
XLogP0.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid (CID 106727671) is 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid is CC(C)(C)S(=O)(=O)CCN1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid?
The InChIKey is PVEWMDDKPIGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-11(2,3)18(15,16)7-5-12-4-6-17-8-9(12)10(13)14/h9H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid?
4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid has a molecular weight of 295.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butylsulfonylethyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 106727671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).