2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine

C16H16ClNO2S — CID 115478385

IUPAC2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
SMILESNCC(Sc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c17-12-3-1-11(2-4-12)16(10-18)21-13-5-6-14-15(9-13)20-8-7-19-14/h1-6,9,16H,7-8,10,18H2
InChIKeyMCMOKJRXYPVLOU-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.90
Rot. Bonds4

About 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine

2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine (PubChem CID 115478385) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
PubChem CID115478385
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
SMILESNCC(Sc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO2S/c17-12-3-1-11(2-4-12)16(10-18)21-13-5-6-14-15(9-13)20-8-7-19-14/h1-6,9,16H,7-8,10,18H2
InChIKeyMCMOKJRXYPVLOU-UHFFFAOYSA-N
XLogP3.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
CID 115478390
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
CID 115478356
2-(5-bromothiophen-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478346
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 60723599
4-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478293
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
4,5-dichloro-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)aniline
CID 115478328
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethane-1,2-diamine;hydrochloride
CID 171226605

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine (CID 115478385) is 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine is NCC(Sc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
The InChIKey is MCMOKJRXYPVLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-12-3-1-11(2-4-12)16(10-18)21-13-5-6-14-15(9-13)20-8-7-19-14/h1-6,9,16H,7-8,10,18H2.
What are the key properties of 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine?
2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine has a molecular weight of 321.83 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine is sourced from PubChem (CID 115478385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).