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

C16H17NOS — CID 104768616

IUPAC4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCOc3ccccc32)cc1
InChIInChI=1S/C16H17NOS/c17-13-5-7-14(8-6-13)19-11-12-9-10-18-16-4-2-1-3-15(12)16/h1-8,12H,9-11,17H2
InChIKeyBHKLVQUQWHMOET-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.93
Rot. Bonds3

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

4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline (PubChem CID 104768616) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
PubChem CID104768616
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCC2CCOc3ccccc32)cc1
InChIInChI=1S/C16H17NOS/c17-13-5-7-14(8-6-13)19-11-12-9-10-18-16-4-2-1-3-15(12)16/h1-8,12H,9-11,17H2
InChIKeyBHKLVQUQWHMOET-UHFFFAOYSA-N
XLogP3.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-3-methylaniline
CID 104768622
1-(4-aminophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 106695578
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
4-bromo-2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline
CID 104768656
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
CID 104768655
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline (CID 104768616) is 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline is Nc1ccc(SCC2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
The InChIKey is BHKLVQUQWHMOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c17-13-5-7-14(8-6-13)19-11-12-9-10-18-16-4-2-1-3-15(12)16/h1-8,12H,9-11,17H2.
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline?
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline has a molecular weight of 271.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 104768616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).