2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide

C12H15NO4S — CID 82134263

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4S/c14-18(15)7-1-5-13(18)6-4-10-2-3-11-12(8-10)17-9-16-11/h2-3,8H,1,4-7,9H2
InChIKeyBXHWVKPJHHIJLO-UHFFFAOYSA-N
MW269.32 g/mol
LogP0.99
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide (PubChem CID 82134263) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
PubChem CID82134263
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide
SMILESO=S1(=O)CCCN1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO4S/c14-18(15)7-1-5-13(18)6-4-10-2-3-11-12(8-10)17-9-16-11/h2-3,8H,1,4-7,9H2
InChIKeyBXHWVKPJHHIJLO-UHFFFAOYSA-N
XLogP0.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687848
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-2-methylguanidine
CID 111846163
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-[2-(4-methoxy-3-methylphenyl)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 82134337
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
N-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine-1-carboxamide
CID 113217356
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrole-2-carbaldehyde
CID 83649262
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide (CID 82134263) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide is O=S1(=O)CCCN1CCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide?
The InChIKey is BXHWVKPJHHIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-18(15)7-1-5-13(18)6-4-10-2-3-11-12(8-10)17-9-16-11/h2-3,8H,1,4-7,9H2.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide has a molecular weight of 269.32 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 82134263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).