3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid

C9H17NO4S2 — CID 63687303

IUPAC3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H17NO4S2/c1-8(2,3)16(13,14)10-9(7(11)12)4-5-15-6-9/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyHEWZECFNZKCFNJ-UHFFFAOYSA-N
MW267.37 g/mol
LogP0.66
Rot. Bonds3

About 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid

3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid (PubChem CID 63687303) has the molecular formula C9H17NO4S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid
PubChem CID63687303
Molecular FormulaC9H17NO4S2
Molecular Weight267.37 g/mol
Exact Mass267.06
IUPAC Name3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid
SMILESCC(C)(C)S(=O)(=O)NC1(C(=O)O)CCSC1
InChIInChI=1S/C9H17NO4S2/c1-8(2,3)16(13,14)10-9(7(11)12)4-5-15-6-9/h10H,4-6H2,1-3H3,(H,11,12)
InChIKeyHEWZECFNZKCFNJ-UHFFFAOYSA-N
XLogP0.66
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid?
The IUPAC name of 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid (CID 63687303) is 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid.
What is the SMILES notation for 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid?
The canonical SMILES for 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid is CC(C)(C)S(=O)(=O)NC1(C(=O)O)CCSC1.
What is the InChIKey of 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid?
The InChIKey is HEWZECFNZKCFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S2/c1-8(2,3)16(13,14)10-9(7(11)12)4-5-15-6-9/h10H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid?
3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylamino)thiolane-3-carboxylic acid is sourced from PubChem (CID 63687303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).