2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane

C21H33NO2S — CID 67804028

IUPAC2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane
SMILESc1cc2c(c(SOCCCCCCC3CCCCCN3)c1)OCCC2
InChIInChI=1S/C21H33NO2S/c1(4-12-19-13-5-3-6-15-22-19)2-7-17-24-25-20-14-8-10-18-11-9-16-23-21(18)20/h8,10,14,19,22H,1-7,9,11-13,15-17H2
InChIKeyPXOGYWGZGVPPAQ-UHFFFAOYSA-N
MW363.57 g/mol
LogP5.52
Rot. Bonds9

About 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane

2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane (PubChem CID 67804028) has the molecular formula C21H33NO2S and a molecular weight of 363.57 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane
PubChem CID67804028
Molecular FormulaC21H33NO2S
Molecular Weight363.57 g/mol
Exact Mass363.22
IUPAC Name2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane
SMILESc1cc2c(c(SOCCCCCCC3CCCCCN3)c1)OCCC2
InChIInChI=1S/C21H33NO2S/c1(4-12-19-13-5-3-6-15-22-19)2-7-17-24-25-20-14-8-10-18-11-9-16-23-21(18)20/h8,10,14,19,22H,1-7,9,11-13,15-17H2
InChIKeyPXOGYWGZGVPPAQ-UHFFFAOYSA-N
XLogP5.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine
CID 57145439
8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 57101431
(2S)-2-[3-[(2S)-piperidin-2-yl]propyl]piperidine
CID 29416072
(2R)-2-[3-[(2R)-piperidin-2-yl]propyl]piperidine
CID 29416085
2-heptadecylazepane
CID 4009189
2-(2-phenylsulfanylethyl)azepane
CID 79223210
bicyclo[2.2.0]hexa-1(4),2,5-triene;2-(2-cyclohexyloxyethyl)piperidine
CID 23339513
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-chromen-8-yl)ethanamine
CID 114745496
(2R)-2-[3-[(1R)-1-(furan-2-yl)ethoxy]propyl]piperidine
CID 97162570
[cyclohexyl(3,4-dihydro-2H-chromen-8-yl)methyl]hydrazine
CID 105201959
lithium 2-octylazepane
CID 87399886
lithium 2-hexylazepane
CID 87399640

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane?
The IUPAC name of 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane (CID 67804028) is 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane.
What is the SMILES notation for 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane?
The canonical SMILES for 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane is c1cc2c(c(SOCCCCCCC3CCCCCN3)c1)OCCC2.
What is the InChIKey of 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane?
The InChIKey is PXOGYWGZGVPPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2S/c1(4-12-19-13-5-3-6-15-22-19)2-7-17-24-25-20-14-8-10-18-11-9-16-23-21(18)20/h8,10,14,19,22H,1-7,9,11-13,15-17H2.
What are the key properties of 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane?
2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane has a molecular weight of 363.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane is sourced from PubChem (CID 67804028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).