N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

C10H13NO2S — CID 130607978

IUPACN-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCNc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C10H13NO2S/c1-11-7-5-8-9(6-10(7)14-2)13-4-3-12-8/h5-6,11H,3-4H2,1-2H3
InChIKeyFVARUVNGQNZHJO-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.22
Rot. Bonds2

About N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine

N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 130607978) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound NameN-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID130607978
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC NameN-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCNc1cc2c(cc1SC)OCCO2
InChIInChI=1S/C10H13NO2S/c1-11-7-5-8-9(6-10(7)14-2)13-4-3-12-8/h5-6,11H,3-4H2,1-2H3
InChIKeyFVARUVNGQNZHJO-UHFFFAOYSA-N
XLogP2.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-prop-2-enylurea
CID 56823064
N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 82685055
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
7-amino-N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)heptanamide
CID 119764658
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-7-carboxylic acid
CID 83814911
N-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-phenylbenzamide
CID 86878163
7-methylsulfanyl-2,3-dihydro-1,4-benzodioxine-6-sulfonyl chloride
CID 116684826
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
3-methyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxolan-3-amine
CID 115768675
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 95597203
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95597199

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (CID 130607978) is N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is CNc1cc2c(cc1SC)OCCO2.
What is the InChIKey of N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is FVARUVNGQNZHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-11-7-5-8-9(6-10(7)14-2)13-4-3-12-8/h5-6,11H,3-4H2,1-2H3.
What are the key properties of N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 211.29 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 130607978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).