(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine

C9H11ClN2O3S — CID 71176548

IUPAC(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESNS(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIInChI=1S/C9H11ClN2O3S/c10-6-1-2-8-9(3-6)14-5-7(15-8)4-12-16(11)13/h1-3,7,12H,4-5,11H2/t7-,16?/m0/s1
InChIKeyAEXILOXMXZXCMW-RWNHWRGESA-N
MW262.72 g/mol
LogP0.61
Rot. Bonds3

About (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine

(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 71176548) has the molecular formula C9H11ClN2O3S and a molecular weight of 262.72 g/mol. Its IUPAC name is (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID71176548
Molecular FormulaC9H11ClN2O3S
Molecular Weight262.72 g/mol
Exact Mass262.02
IUPAC Name(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
SMILESNS(=O)NC[C@H]1COc2cc(Cl)ccc2O1
InChIInChI=1S/C9H11ClN2O3S/c10-6-1-2-8-9(3-6)14-5-7(15-8)4-12-16(11)13/h1-3,7,12H,4-5,11H2/t7-,16?/m0/s1
InChIKeyAEXILOXMXZXCMW-RWNHWRGESA-N
XLogP0.61
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.72
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-[(sulfamoylsulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 78107340
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
CID 159919789
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
3-[(6-chloro-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]propanoic acid;hydrochloride
CID 67779822
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-fluorobenzamide
CID 51230523
N-[(5-chloro-2-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 115761415
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-nitroaniline
CID 7858688
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8647739
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986
6-chloro-4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidine-2,4-diamine
CID 42943703

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine (CID 71176548) is (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine is NS(=O)NC[C@H]1COc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is AEXILOXMXZXCMW-RWNHWRGESA-N. The full InChI is InChI=1S/C9H11ClN2O3S/c10-6-1-2-8-9(3-6)14-5-7(15-8)4-12-16(11)13/h1-3,7,12H,4-5,11H2/t7-,16?/m0/s1.
What are the key properties of (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine?
(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 262.72 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 71176548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).