3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide

C12H23NO4S2 — CID 106734964

IUPAC3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide
SMILESCC(C)S(=O)(=O)CCC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C12H23NO4S2/c1-10(2)19(16,17)6-4-12(8-13-9-12)11-3-5-18(14,15)7-11/h10-11,13H,3-9H2,1-2H3
InChIKeyIRCLXBGGPPNUNX-UHFFFAOYSA-N
MW309.45 g/mol
LogP0.22
Rot. Bonds5

About 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide

3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 106734964) has the molecular formula C12H23NO4S2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID106734964
Molecular FormulaC12H23NO4S2
Molecular Weight309.45 g/mol
Exact Mass309.11
IUPAC Name3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide
SMILESCC(C)S(=O)(=O)CCC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C12H23NO4S2/c1-10(2)19(16,17)6-4-12(8-13-9-12)11-3-5-18(14,15)7-11/h10-11,13H,3-9H2,1-2H3
InChIKeyIRCLXBGGPPNUNX-UHFFFAOYSA-N
XLogP0.22
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide (CID 106734964) is 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide is CC(C)S(=O)(=O)CCC1(C2CCS(=O)(=O)C2)CNC1.
What is the InChIKey of 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is IRCLXBGGPPNUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S2/c1-10(2)19(16,17)6-4-12(8-13-9-12)11-3-5-18(14,15)7-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 309.45 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 106734964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).