1,3-benzodioxole-5-thiol;methanamine

C8H11NO2S — CID 142820646

IUPAC1,3-benzodioxole-5-thiol;methanamine
SMILESCN.Sc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2S.CH5N/c10-5-1-2-6-7(3-5)9-4-8-6;1-2/h1-3,10H,4H2;2H2,1H3
InChIKeyMACYXXPABGHEFY-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.28
Rot. Bonds

About 1,3-benzodioxole-5-thiol;methanamine

1,3-benzodioxole-5-thiol;methanamine (PubChem CID 142820646) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 1,3-benzodioxole-5-thiol;methanamine.

Molecular Properties

Compound Name1,3-benzodioxole-5-thiol;methanamine
PubChem CID142820646
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name1,3-benzodioxole-5-thiol;methanamine
SMILESCN.Sc1ccc2c(c1)OCO2
InChIInChI=1S/C7H6O2S.CH5N/c10-5-1-2-6-7(3-5)9-4-8-6;1-2/h1-3,10H,4H2;2H2,1H3
InChIKeyMACYXXPABGHEFY-UHFFFAOYSA-N
XLogP1.28
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1,3-benzodioxole
CID 142082223
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
1,3-benzodioxole;5-methyl-1,3-benzodioxole
CID 19894451
1,3-benzodioxol-5-yl(methyl)phosphane
CID 145271198
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
1,3-benzodioxol-5-ol;methane
CID 68940822
1-(1,3-benzodioxol-5-yloxy)propan-2-amine
CID 21474843
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
2-(1,3-benzodioxol-5-yloxy)propan-1-amine
CID 22688832
3-(1,3-benzodioxol-5-ylmethoxy)benzenethiol
CID 146183968

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxole-5-thiol;methanamine?
The IUPAC name of 1,3-benzodioxole-5-thiol;methanamine (CID 142820646) is 1,3-benzodioxole-5-thiol;methanamine.
What is the SMILES notation for 1,3-benzodioxole-5-thiol;methanamine?
The canonical SMILES for 1,3-benzodioxole-5-thiol;methanamine is CN.Sc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-thiol;methanamine?
The InChIKey is MACYXXPABGHEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2S.CH5N/c10-5-1-2-6-7(3-5)9-4-8-6;1-2/h1-3,10H,4H2;2H2,1H3.
What are the key properties of 1,3-benzodioxole-5-thiol;methanamine?
1,3-benzodioxole-5-thiol;methanamine has a molecular weight of 185.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-thiol;methanamine is sourced from PubChem (CID 142820646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).