(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine

C16H16BrNO2S — CID 115478530

IUPAC(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C16H16BrNO2S/c1-10(18)11-2-5-16(13(17)8-11)21-12-3-4-14-15(9-12)20-7-6-19-14/h2-5,8-10H,6-7,18H2,1H3/t10-/m1/s1
InChIKeyNMUPRNUYLDAESM-SNVBAGLBSA-N
MW366.28 g/mol
LogP4.39
Rot. Bonds3

About (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine

(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine (PubChem CID 115478530) has the molecular formula C16H16BrNO2S and a molecular weight of 366.28 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
PubChem CID115478530
Molecular FormulaC16H16BrNO2S
Molecular Weight366.28 g/mol
Exact Mass365.01
IUPAC Name(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1
InChIInChI=1S/C16H16BrNO2S/c1-10(18)11-2-5-16(13(17)8-11)21-12-3-4-14-15(9-12)20-7-6-19-14/h2-5,8-10H,6-7,18H2,1H3/t10-/m1/s1
InChIKeyNMUPRNUYLDAESM-SNVBAGLBSA-N
XLogP4.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478273
(1S)-1-(3-bromo-4-naphthalen-2-ylsulfanylphenyl)ethanamine
CID 63533938
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
(1S)-1-[3-bromo-4-(4-fluorophenyl)sulfanylphenyl]ethanamine
CID 63370290
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478265
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
1-[4-bromo-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanone
CID 82954033
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
CID 78937691
2-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-fluorobenzonitrile
CID 107536942

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The IUPAC name of (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine (CID 115478530) is (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The canonical SMILES for (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine is C[C@@H](N)c1ccc(Sc2ccc3c(c2)OCCO3)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
The InChIKey is NMUPRNUYLDAESM-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16BrNO2S/c1-10(18)11-2-5-16(13(17)8-11)21-12-3-4-14-15(9-12)20-7-6-19-14/h2-5,8-10H,6-7,18H2,1H3/t10-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine?
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine has a molecular weight of 366.28 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 115478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).