[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C21H28FNO3S — CID 67133474

IUPAC[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)(C)CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H28FNO3S/c1-21(2,3)12-14-23-13-4-7-18(26-20(24)25)19(23)27-15-5-6-16-8-10-17(22)11-9-16/h4,7-11H,5-6,12-15H2,1-3H3,(H,24,25)
InChIKeyVHOGHZSTSKUPGM-UHFFFAOYSA-N
MW393.52 g/mol
LogP5.66
Rot. Bonds8

About [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133474) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133474
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC Name[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)(C)CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1
InChIInChI=1S/C21H28FNO3S/c1-21(2,3)12-14-23-13-4-7-18(26-20(24)25)19(23)27-15-5-6-16-8-10-17(22)11-9-16/h4,7-11H,5-6,12-15H2,1-3H3,(H,24,25)
InChIKeyVHOGHZSTSKUPGM-UHFFFAOYSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.66
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-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133474) is [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is CC(C)(C)CCN1CC=CC(OC(=O)O)=C1SCCCc1ccc(F)cc1.
What is the InChIKey of [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is VHOGHZSTSKUPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-21(2,3)12-14-23-13-4-7-18(26-20(24)25)19(23)27-15-5-6-16-8-10-17(22)11-9-16/h4,7-11H,5-6,12-15H2,1-3H3,(H,24,25).
What are the key properties of [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 393.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).