[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane

C9H12ClNO2S — CID 159919789

IUPAC[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
SMILESNC[C@H]1COc2ccc(Cl)cc2O1.S
InChIInChI=1S/C9H10ClNO2.H2S/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8;/h1-3,7H,4-5,11H2;1H2/t7-;/m0./s1
InChIKeyNYGCIAOUMWYXDP-FJXQXJEOSA-N
MW233.72 g/mol
LogP1.55
Rot. Bonds1

About [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane

[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane (PubChem CID 159919789) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane.

Molecular Properties

Compound Name[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
PubChem CID159919789
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane
SMILESNC[C@H]1COc2ccc(Cl)cc2O1.S
InChIInChI=1S/C9H10ClNO2.H2S/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8;/h1-3,7H,4-5,11H2;1H2/t7-;/m0./s1
InChIKeyNYGCIAOUMWYXDP-FJXQXJEOSA-N
XLogP1.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112466
[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 54112467
3-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-ol;hydrochloride
CID 18923890
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
(6,7-dimethyl-2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 82527392
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
N-benzyl-1-[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 125479896
(2S)-6-chloro-2-[(sulfinamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 71176548
[(3S)-3-(aminomethyl)-6-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 67855456
[(3S)-7-chloro-5-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002111
bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
CID 67035730

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane?
The IUPAC name of [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane (CID 159919789) is [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane.
What is the SMILES notation for [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane?
The canonical SMILES for [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane is NC[C@H]1COc2ccc(Cl)cc2O1.S.
What is the InChIKey of [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane?
The InChIKey is NYGCIAOUMWYXDP-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H10ClNO2.H2S/c10-6-1-2-8-9(3-6)13-7(4-11)5-12-8;/h1-3,7H,4-5,11H2;1H2/t7-;/m0./s1.
What are the key properties of [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane?
[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane has a molecular weight of 233.72 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine;sulfane is sourced from PubChem (CID 159919789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).