amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol

C9H11NO2S — CID 116939551

IUPACamino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
SMILESCc1cc2c(cc1C(N)S)OCO2
InChIInChI=1S/C9H11NO2S/c1-5-2-7-8(12-4-11-7)3-6(5)9(10)13/h2-3,9,13H,4,10H2,1H3
InChIKeyXFZDHVUIKLXWEG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.61
Rot. Bonds1

About amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol

amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol (PubChem CID 116939551) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol.

Molecular Properties

Compound Nameamino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
PubChem CID116939551
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameamino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
SMILESCc1cc2c(cc1C(N)S)OCO2
InChIInChI=1S/C9H11NO2S/c1-5-2-7-8(12-4-11-7)3-6(5)9(10)13/h2-3,9,13H,4,10H2,1H3
InChIKeyXFZDHVUIKLXWEG-UHFFFAOYSA-N
XLogP1.61
TPSA44.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-1-(6-methyl-1,3-benzodioxol-5-yl)methanediamine
CID 116939392
2,2,2-trifluoro-1-(6-methyl-1,3-benzodioxol-5-yl)ethanamine
CID 116947211
1-(6-methyl-1,3-benzodioxol-5-yl)propane-1,3-diamine
CID 116932852
1-(6-methyl-1,3-benzodioxol-5-yl)prop-2-en-1-amine
CID 83636881
1-(6-methyl-1,3-benzodioxol-5-yl)-2-methylsulfanylethanamine
CID 116830345
2-amino-N-methyl-2-(6-methyl-1,3-benzodioxol-5-yl)acetamide
CID 116850457
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
1-N,1-N-dimethyl-1-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diamine
CID 116905628
(6-methyl-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine
CID 116935914
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
2-(6-methyl-1,3-benzodioxol-5-yl)propan-1-ol
CID 105424279

Frequently Asked Questions

What is the IUPAC name of amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol?
The IUPAC name of amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol (CID 116939551) is amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol.
What is the SMILES notation for amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol?
The canonical SMILES for amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol is Cc1cc2c(cc1C(N)S)OCO2.
What is the InChIKey of amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol?
The InChIKey is XFZDHVUIKLXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-5-2-7-8(12-4-11-7)3-6(5)9(10)13/h2-3,9,13H,4,10H2,1H3.
What are the key properties of amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol?
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol has a molecular weight of 197.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol is sourced from PubChem (CID 116939551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).