2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine

C18H21NOS — CID 114983768

IUPAC2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
SMILESCSc1ccccc1C(N)CC1OCCc2ccccc21
InChIInChI=1S/C18H21NOS/c1-21-18-9-5-4-8-15(18)16(19)12-17-14-7-3-2-6-13(14)10-11-20-17/h2-9,16-17H,10-12,19H2,1H3
InChIKeySFMQPHSKXHMUTR-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.11
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine (PubChem CID 114983768) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
PubChem CID114983768
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
SMILESCSc1ccccc1C(N)CC1OCCc2ccccc21
InChIInChI=1S/C18H21NOS/c1-21-18-9-5-4-8-15(18)16(19)12-17-14-7-3-2-6-13(14)10-11-20-17/h2-9,16-17H,10-12,19H2,1H3
InChIKeySFMQPHSKXHMUTR-UHFFFAOYSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-methylsulfanylphenyl)ethanamine
CID 114983745
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dimethylphenyl)ethanamine
CID 114983739
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-methylfuran-2-yl)ethanamine
CID 114983497
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 82790181
1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 114984434
1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylhexan-2-amine
CID 114983674
1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983770
[1-(3,4-dihydro-1H-isochromen-1-yl)-4-methylsulfanylbutan-2-yl]hydrazine
CID 114985281
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983630

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine (CID 114983768) is 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine is CSc1ccccc1C(N)CC1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine?
The InChIKey is SFMQPHSKXHMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-21-18-9-5-4-8-15(18)16(19)12-17-14-7-3-2-6-13(14)10-11-20-17/h2-9,16-17H,10-12,19H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine?
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine has a molecular weight of 299.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine is sourced from PubChem (CID 114983768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).