2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline

C17H19NO2S — CID 104768655

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SCC2CCOc3ccccc32)c1
InChIInChI=1S/C17H19NO2S/c1-19-13-6-7-15(18)17(10-13)21-11-12-8-9-20-16-5-3-2-4-14(12)16/h2-7,10,12H,8-9,11,18H2,1H3
InChIKeyPXNPEDJDMXJEJR-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.94
Rot. Bonds4

About 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline

2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline (PubChem CID 104768655) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
PubChem CID104768655
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
SMILESCOc1ccc(N)c(SCC2CCOc3ccccc32)c1
InChIInChI=1S/C17H19NO2S/c1-19-13-6-7-15(18)17(10-13)21-11-12-8-9-20-16-5-3-2-4-14(12)16/h2-7,10,12H,8-9,11,18H2,1H3
InChIKeyPXNPEDJDMXJEJR-UHFFFAOYSA-N
XLogP3.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768616
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-methoxyphenyl)ethanol
CID 104769164
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
CID 79518188
3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
CID 79518893
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119146886
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
3-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768037
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 81367470

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline (CID 104768655) is 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline is COc1ccc(N)c(SCC2CCOc3ccccc32)c1.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline?
The InChIKey is PXNPEDJDMXJEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-19-13-6-7-15(18)17(10-13)21-11-12-8-9-20-16-5-3-2-4-14(12)16/h2-7,10,12H,8-9,11,18H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline?
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline has a molecular weight of 301.41 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline is sourced from PubChem (CID 104768655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).