2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine

C12H17NO2S — CID 117351497

IUPAC2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
SMILESCSc1cc2c(cc1C(C)CN)OCCO2
InChIInChI=1S/C12H17NO2S/c1-8(7-13)9-5-10-11(6-12(9)16-2)15-4-3-14-10/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyMVKZILMZOBQVNO-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.24
Rot. Bonds3

About 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine

2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine (PubChem CID 117351497) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine.

Molecular Properties

Compound Name2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
PubChem CID117351497
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
SMILESCSc1cc2c(cc1C(C)CN)OCCO2
InChIInChI=1S/C12H17NO2S/c1-8(7-13)9-5-10-11(6-12(9)16-2)15-4-3-14-10/h5-6,8H,3-4,7,13H2,1-2H3
InChIKeyMVKZILMZOBQVNO-UHFFFAOYSA-N
XLogP2.24
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298496
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
5-(1-aminopropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117298493
2-(3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)propan-1-amine
CID 82495727
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
2-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117468334
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117432680
(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 64988118
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
CID 117356386
17,18-di(butan-2-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 4222961
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine?
The IUPAC name of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine (CID 117351497) is 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine.
What is the SMILES notation for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine?
The canonical SMILES for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine is CSc1cc2c(cc1C(C)CN)OCCO2.
What is the InChIKey of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine?
The InChIKey is MVKZILMZOBQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-8(7-13)9-5-10-11(6-12(9)16-2)15-4-3-14-10/h5-6,8H,3-4,7,13H2,1-2H3.
What are the key properties of 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine?
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine has a molecular weight of 239.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine is sourced from PubChem (CID 117351497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).