2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol

C15H20FNO2S — CID 136521458

IUPAC2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
SMILESOc1c(F)cccc1CNC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H20FNO2S/c16-13-3-1-2-11(14(13)18)9-17-12-4-6-19-15(8-12)5-7-20-10-15/h1-3,12,17-18H,4-10H2
InChIKeyKVWVDPKQVVACHO-UHFFFAOYSA-N
MW297.39 g/mol
LogP2.68
Rot. Bonds3

About 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol

2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol (PubChem CID 136521458) has the molecular formula C15H20FNO2S and a molecular weight of 297.39 g/mol. Its IUPAC name is 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
PubChem CID136521458
Molecular FormulaC15H20FNO2S
Molecular Weight297.39 g/mol
Exact Mass297.12
IUPAC Name2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol
SMILESOc1c(F)cccc1CNC1CCOC2(CCSC2)C1
InChIInChI=1S/C15H20FNO2S/c16-13-3-1-2-11(14(13)18)9-17-12-4-6-19-15(8-12)5-7-20-10-15/h1-3,12,17-18H,4-10H2
InChIKeyKVWVDPKQVVACHO-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(5R,9S)-N-(quinolin-8-ylmethyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 97234841
N-(2-bromo-6-fluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 107599402
N-[(3-methyl-4-pyridinyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 114699889
2-(2-fluorophenyl)-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)ethanamine
CID 79914735
N-[(2-fluorophenyl)methyl]-2,6-dioxaspiro[4.5]decan-9-amine
CID 71683332
N-[(4-fluorophenyl)methyl]-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79898021
N-[(1R)-1-(2-fluorophenyl)ethyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81379881
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-[(1-methylpyrazol-3-yl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81455044
2,2-difluoro-3-(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)propan-1-ol
CID 106176597
N-[(2,4-difluorophenyl)methyl]-6-oxaspiro[4.5]decan-9-amine
CID 79895902
N-(2-fluoro-5-methylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897505

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol?
The IUPAC name of 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol (CID 136521458) is 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol.
What is the SMILES notation for 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol?
The canonical SMILES for 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol is Oc1c(F)cccc1CNC1CCOC2(CCSC2)C1.
What is the InChIKey of 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol?
The InChIKey is KVWVDPKQVVACHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c16-13-3-1-2-11(14(13)18)9-17-12-4-6-19-15(8-12)5-7-20-10-15/h1-3,12,17-18H,4-10H2.
What are the key properties of 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol?
2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol has a molecular weight of 297.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(6-oxa-2-thiaspiro[4.5]decan-9-ylamino)methyl]phenol is sourced from PubChem (CID 136521458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).