3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine

C13H17NO4S2 — CID 122331860

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
SMILESCC1SCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4S2/c1-10-14(5-8-19-10)20(15,16)11-3-4-12-13(9-11)18-7-2-6-17-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDHWKIBMWODZSOM-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.93
Rot. Bonds2

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine (PubChem CID 122331860) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
PubChem CID122331860
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine
SMILESCC1SCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C13H17NO4S2/c1-10-14(5-8-19-10)20(15,16)11-3-4-12-13(9-11)18-7-2-6-17-12/h3-4,9-10H,2,5-8H2,1H3
InChIKeyDHWKIBMWODZSOM-UHFFFAOYSA-N
XLogP1.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine with MolForge

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Related Compounds

(7R)-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline
CID 7679680
(2S)-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 852148
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidine-2-carboxylic acid
CID 45475737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3,5-dimethylpiperazine;hydrochloride
CID 119980536
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-ethylmorpholine
CID 42947765
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-amine
CID 43146942
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine (CID 122331860) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine is CC1SCCN1S(=O)(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine?
The InChIKey is DHWKIBMWODZSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-10-14(5-8-19-10)20(15,16)11-3-4-12-13(9-11)18-7-2-6-17-12/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine has a molecular weight of 315.42 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-methyl-1,3-thiazolidine is sourced from PubChem (CID 122331860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).