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

C9H11NO2S — CID 47003128

IUPAC6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCSc1cc2c(cc1N)OCCO2
InChIInChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3
InChIKeyBOXXRJVACCXEKH-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.76
Rot. Bonds1

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

6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 47003128) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID47003128
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Name6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCSc1cc2c(cc1N)OCCO2
InChIInChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3
InChIKeyBOXXRJVACCXEKH-UHFFFAOYSA-N
XLogP1.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

m-Anisidine, 4-((5-(phenylthio)pentyl)oxy)-
CID 60195
2-Amino-4,5-dimethoxybenzenethiol
CID 13589902
m-Anisidine, 4-((5-(methylthio)pentyl)oxy)-
CID 60121
Benzenamine, 2-((4-aminophenyl)thio)-4,5-dimethoxy-
CID 3044231
1-(6-Methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)-3-propylurea
CID 53622738
1,1-Diethyl-3-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)urea
CID 60214752
4-Phenylthio-5-amino veratrole
CID 621535
6,7-Dimethoxy-2h-1,4-benzothiazin-3(4h)-one
CID 23342014
Zinc, bis(2-(amino-kappaN)-4,5-dimethoxybenzenethiolato-kappaS)-, (T-4)-
CID 91668001
4-(3-(Phenylthio)propoxy)-m-anisidine
CID 3026891
4-Benzylthio-5-amino veratrole
CID 603670
4,5-Dimethoxy-2-(methylthio)aniline
CID 608034

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine (CID 47003128) is 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is CSc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is BOXXRJVACCXEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-13-9-5-8-7(4-6(9)10)11-2-3-12-8/h4-5H,2-3,10H2,1H3.
What are the key properties of 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine?
6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 197.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 47003128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).