dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol

C12H17NO2S — CID 116909433

IUPACdimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
SMILESCc1cc2c(cc1C(S)N(C)C)OCCO2
InChIInChI=1S/C12H17NO2S/c1-8-6-10-11(15-5-4-14-10)7-9(8)12(16)13(2)3/h6-7,12,16H,4-5H2,1-3H3
InChIKeyVZSGBNOUAKAEEY-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.26
Rot. Bonds2

About dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol

dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol (PubChem CID 116909433) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol.

Molecular Properties

Compound Namedimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
PubChem CID116909433
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namedimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol
SMILESCc1cc2c(cc1C(S)N(C)C)OCCO2
InChIInChI=1S/C12H17NO2S/c1-8-6-10-11(15-5-4-14-10)7-9(8)12(16)13(2)3/h6-7,12,16H,4-5H2,1-3H3
InChIKeyVZSGBNOUAKAEEY-UHFFFAOYSA-N
XLogP2.26
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
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

(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
amino-(6-methyl-1,3-benzodioxol-5-yl)methanethiol
CID 116939551
N'-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,4-diamine
CID 116933893
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylsulfanylpropan-1-ol
CID 116831133
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfanylethanol
CID 116830211
2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylacetonitrile
CID 116833484
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetohydrazide
CID 116848474

Frequently Asked Questions

What is the IUPAC name of dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol?
The IUPAC name of dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol (CID 116909433) is dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol.
What is the SMILES notation for dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol?
The canonical SMILES for dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol is Cc1cc2c(cc1C(S)N(C)C)OCCO2.
What is the InChIKey of dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol?
The InChIKey is VZSGBNOUAKAEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8-6-10-11(15-5-4-14-10)7-9(8)12(16)13(2)3/h6-7,12,16H,4-5H2,1-3H3.
What are the key properties of dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol?
dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol has a molecular weight of 239.34 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylamino-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanethiol is sourced from PubChem (CID 116909433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).