N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine

C18H27NO2S — CID 57145439

IUPACN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine
SMILESc1cc2c(c(SOCCCNC3CCCCC3)c1)OCCC2
InChIInChI=1S/C18H27NO2S/c1-2-9-16(10-3-1)19-12-6-14-21-22-17-11-4-7-15-8-5-13-20-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2
InChIKeyOQIGCCRHYSNDHB-UHFFFAOYSA-N
MW321.49 g/mol
LogP4.35
Rot. Bonds7

About N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine

N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine (PubChem CID 57145439) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine
PubChem CID57145439
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC NameN-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine
SMILESc1cc2c(c(SOCCCNC3CCCCC3)c1)OCCC2
InChIInChI=1S/C18H27NO2S/c1-2-9-16(10-3-1)19-12-6-14-21-22-17-11-4-7-15-8-5-13-20-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2
InChIKeyOQIGCCRHYSNDHB-UHFFFAOYSA-N
XLogP4.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.35
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

2-[6-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)hexyl]azepane
CID 67804028
N-[4-(3,4-dihydro-2H-chromen-8-yloxy)butyl]-2,3-dihydro-1H-inden-2-amine
CID 23373789
8-[4-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 57101431
1-[2-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)ethyl]-4-(2-methoxyphenyl)piperidine
CID 57233985
cycloheptyl(3,4-dihydro-2H-chromen-8-yl)methanamine
CID 114745566
N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)-2-methoxypropyl]-4-phenylbutan-1-amine
CID 57066918
1-(3,4-dihydro-2H-chromen-8-yl)-4-(propylamino)cyclohexan-1-ol
CID 114747425
N-[cyclopentyl(3,4-dihydro-2H-chromen-8-yl)methyl]propan-1-amine
CID 114745087
N-(3-phenoxypropyl)cyclohexanamine
CID 60683732
N-[3-(2,6-difluorophenoxy)propyl]cyclohexanamine
CID 81269341
[cyclohexyl(3,4-dihydro-2H-chromen-8-yl)methyl]hydrazine
CID 105201959
3,4-dihydro-2H-chromene-8-thiol
CID 123990330

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine?
The IUPAC name of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine (CID 57145439) is N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine is c1cc2c(c(SOCCCNC3CCCCC3)c1)OCCC2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine?
The InChIKey is OQIGCCRHYSNDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-2-9-16(10-3-1)19-12-6-14-21-22-17-11-4-7-15-8-5-13-20-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2.
What are the key properties of N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine?
N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine has a molecular weight of 321.49 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-chromen-8-ylsulfanyloxy)propyl]cyclohexanamine is sourced from PubChem (CID 57145439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).