9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one

C20H31NO2S — CID 143619575

IUPAC9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
SMILESCSCC(=O)CCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C20H31NO2S/c1-24-16-18(22)10-5-3-2-4-8-14-21-15-19-13-12-17-9-6-7-11-20(17)23-19/h6-7,9,11,19,21H,2-5,8,10,12-16H2,1H3
InChIKeyVHNXQAWRHOGUCR-UHFFFAOYSA-N
MW349.54 g/mol
LogP4.24
Rot. Bonds12

About 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one

9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one (PubChem CID 143619575) has the molecular formula C20H31NO2S and a molecular weight of 349.54 g/mol. Its IUPAC name is 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one.

Molecular Properties

Compound Name9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
PubChem CID143619575
Molecular FormulaC20H31NO2S
Molecular Weight349.54 g/mol
Exact Mass349.21
IUPAC Name9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one
SMILESCSCC(=O)CCCCCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C20H31NO2S/c1-24-16-18(22)10-5-3-2-4-8-14-21-15-19-13-12-17-9-6-7-11-20(17)23-19/h6-7,9,11,19,21H,2-5,8,10,12-16H2,1H3
InChIKeyVHNXQAWRHOGUCR-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1,3-thiazolidine-2,4-dione
CID 56850665
3-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-4-hydroxy-1,3-thiazol-2-one
CID 90973056
3-[5-(3,4-dihydro-2H-chromen-2-ylmethylamino)pentyl]-4-methylidene-1,3-thiazolidin-2-one
CID 89294443
5-(2,3-dihydro-1-benzofuran-2-ylmethylamino)pentanamide
CID 106237490
2-[4-(3,4-dihydro-2H-chromen-2-ylmethylamino)butyl]-1-hydroxy-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-one
CID 91400956
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-N'-pyrimidin-2-ylpropane-1,3-diamine
CID 57099977
bis(N-(3,4-dihydro-2H-chromen-2-ylmethyl)-N'-pyrimidin-2-ylpropane-1,3-diamine);hydrate;tetrahydrochloride
CID 67711682
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)nonan-1-amine
CID 63492046
N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-2-(3,5-dimethylpyrazolidin-4-yl)acetamide
CID 134128099
2-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 50948436
bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate
CID 70054549
N'-(6-chloropyridazin-3-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine
CID 18694196

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one?
The IUPAC name of 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one (CID 143619575) is 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one.
What is the SMILES notation for 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one?
The canonical SMILES for 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one is CSCC(=O)CCCCCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one?
The InChIKey is VHNXQAWRHOGUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2S/c1-24-16-18(22)10-5-3-2-4-8-14-21-15-19-13-12-17-9-6-7-11-20(17)23-19/h6-7,9,11,19,21H,2-5,8,10,12-16H2,1H3.
What are the key properties of 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one?
9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one has a molecular weight of 349.54 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dihydro-2H-chromen-2-ylmethylamino)-1-methylsulfanylnonan-2-one is sourced from PubChem (CID 143619575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).