1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol

C31H39NO2S — CID 123571474

IUPAC1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol
SMILESCCC(O)C1C2Sc3cccc(C(C)OCCCNC(C)(C)Cc4ccc5ccccc5c4)c3C21
InChIInChI=1S/C31H39NO2S/c1-5-25(33)28-29-27-24(12-8-13-26(27)35-30(28)29)20(2)34-17-9-16-32-31(3,4)19-21-14-15-22-10-6-7-11-23(22)18-21/h6-8,10-15,18,20,25,28-30,32-33H,5,9,16-17,19H2,1-4H3
InChIKeyMEDTYEUNZFAPKZ-UHFFFAOYSA-N
MW489.73 g/mol
LogP6.88
Rot. Bonds11

About 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol

1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol (PubChem CID 123571474) has the molecular formula C31H39NO2S and a molecular weight of 489.73 g/mol. Its IUPAC name is 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol.

Molecular Properties

Compound Name1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol
PubChem CID123571474
Molecular FormulaC31H39NO2S
Molecular Weight489.73 g/mol
Exact Mass489.27
IUPAC Name1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol
SMILESCCC(O)C1C2Sc3cccc(C(C)OCCCNC(C)(C)Cc4ccc5ccccc5c4)c3C21
InChIInChI=1S/C31H39NO2S/c1-5-25(33)28-29-27-24(12-8-13-26(27)35-30(28)29)20(2)34-17-9-16-32-31(3,4)19-21-14-15-22-10-6-7-11-23(22)18-21/h6-8,10-15,18,20,25,28-30,32-33H,5,9,16-17,19H2,1-4H3
InChIKeyMEDTYEUNZFAPKZ-UHFFFAOYSA-N
XLogP6.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol?
The IUPAC name of 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol (CID 123571474) is 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol.
What is the SMILES notation for 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol?
The canonical SMILES for 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol is CCC(O)C1C2Sc3cccc(C(C)OCCCNC(C)(C)Cc4ccc5ccccc5c4)c3C21.
What is the InChIKey of 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol?
The InChIKey is MEDTYEUNZFAPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2S/c1-5-25(33)28-29-27-24(12-8-13-26(27)35-30(28)29)20(2)34-17-9-16-32-31(3,4)19-21-14-15-22-10-6-7-11-23(22)18-21/h6-8,10-15,18,20,25,28-30,32-33H,5,9,16-17,19H2,1-4H3.
What are the key properties of 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol?
1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol has a molecular weight of 489.73 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzothiol-1-yl]propan-1-ol is sourced from PubChem (CID 123571474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).