1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol

C18H27NO2S — CID 3030742

IUPAC1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol
SMILESOC1CCN(CCCCOc2cccc3c2SCCC3)CC1
InChIInChI=1S/C18H27NO2S/c20-16-8-11-19(12-9-16)10-1-2-13-21-17-7-3-5-15-6-4-14-22-18(15)17/h3,5,7,16,20H,1-2,4,6,8-14H2
InChIKeyUEOWWNWKEDSNAE-UHFFFAOYSA-N
MW321.49 g/mol
LogP3.34
Rot. Bonds6

About 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol

1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol (PubChem CID 3030742) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol
PubChem CID3030742
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol
SMILESOC1CCN(CCCCOc2cccc3c2SCCC3)CC1
InChIInChI=1S/C18H27NO2S/c20-16-8-11-19(12-9-16)10-1-2-13-21-17-7-3-5-15-6-4-14-22-18(15)17/h3,5,7,16,20H,1-2,4,6,8-14H2
InChIKeyUEOWWNWKEDSNAE-UHFFFAOYSA-N
XLogP3.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol?
The IUPAC name of 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol (CID 3030742) is 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol?
The canonical SMILES for 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol is OC1CCN(CCCCOc2cccc3c2SCCC3)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol?
The InChIKey is UEOWWNWKEDSNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2S/c20-16-8-11-19(12-9-16)10-1-2-13-21-17-7-3-5-15-6-4-14-22-18(15)17/h3,5,7,16,20H,1-2,4,6,8-14H2.
What are the key properties of 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol?
1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol has a molecular weight of 321.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-2H-thiochromen-8-yloxy)butyl]piperidin-4-ol is sourced from PubChem (CID 3030742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).