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

C13H17NO2S — CID 117381878

IUPAC1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
SMILESCSc1cc2c(cc1C1(N)CCC1)OCCO2
InChIInChI=1S/C13H17NO2S/c1-17-12-8-11-10(15-5-6-16-11)7-9(12)13(14)3-2-4-13/h7-8H,2-6,14H2,1H3
InChIKeyURPROADTWXFMJM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.52
Rot. Bonds2

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

1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine (PubChem CID 117381878) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
PubChem CID117381878
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine
SMILESCSc1cc2c(cc1C1(N)CCC1)OCCO2
InChIInChI=1S/C13H17NO2S/c1-17-12-8-11-10(15-5-6-16-11)7-9(12)13(14)3-2-4-13/h7-8H,2-6,14H2,1H3
InChIKeyURPROADTWXFMJM-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclobutan-1-amine
CID 117417412
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117479966
5-(1-aminocyclobutyl)-2-methyl-4-methylsulfanylphenol
CID 117320752
1-ethyl-N-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclobutan-1-amine
CID 115673759
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopentan-1-amine
CID 117496953
7-(1-aminocyclobutyl)-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117350341
5-(1-aminocyclopentyl)-2-methyl-4-methylsulfanylphenol
CID 117347766
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
CID 117444632
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopentan-1-amine
CID 117422901
1-(6-propan-2-yl-1,3-benzodioxol-5-yl)cyclohexan-1-amine
CID 117408361
1-(4-methoxy-2-methylsulfanylphenyl)cyclopentan-1-amine
CID 84798785
N-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-amine
CID 130607978

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The IUPAC name of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine (CID 117381878) is 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine.
What is the SMILES notation for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The canonical SMILES for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine is CSc1cc2c(cc1C1(N)CCC1)OCCO2.
What is the InChIKey of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
The InChIKey is URPROADTWXFMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-17-12-8-11-10(15-5-6-16-11)7-9(12)13(14)3-2-4-13/h7-8H,2-6,14H2,1H3.
What are the key properties of 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine?
1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine has a molecular weight of 251.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclobutan-1-amine is sourced from PubChem (CID 117381878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).