[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

C21H28FNO3S — CID 67133581

IUPAC[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SC(C)CCc1cccc(F)c1
InChIInChI=1S/C21H28FNO3S/c1-15(2)11-13-23-12-5-8-19(26-21(24)25)20(23)27-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,14-16H,9-13H2,1-3H3,(H,24,25)
InChIKeyHNAMTAVIQZAKHP-UHFFFAOYSA-N
MW393.52 g/mol
LogP5.66
Rot. Bonds9

About [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate

[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133581) has the molecular formula C21H28FNO3S and a molecular weight of 393.52 g/mol. Its IUPAC name is [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133581
Molecular FormulaC21H28FNO3S
Molecular Weight393.52 g/mol
Exact Mass393.18
IUPAC Name[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
SMILESCC(C)CCN1CC=CC(OC(=O)O)=C1SC(C)CCc1cccc(F)c1
InChIInChI=1S/C21H28FNO3S/c1-15(2)11-13-23-12-5-8-19(26-21(24)25)20(23)27-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,14-16H,9-13H2,1-3H3,(H,24,25)
InChIKeyHNAMTAVIQZAKHP-UHFFFAOYSA-N
XLogP5.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate (CID 67133581) is [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is CC(C)CCN1CC=CC(OC(=O)O)=C1SC(C)CCc1cccc(F)c1.
What is the InChIKey of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is HNAMTAVIQZAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3S/c1-15(2)11-13-23-12-5-8-19(26-21(24)25)20(23)27-16(3)9-10-17-6-4-7-18(22)14-17/h4-8,14-16H,9-13H2,1-3H3,(H,24,25).
What are the key properties of [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate?
[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 393.52 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).