O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

C22H26FNO4S2 — CID 147420351

IUPACO-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)CCC2CCOC2)noc1CCCc1ccccc1F
InChIInChI=1S/C22H26FNO4S2/c1-30-22(29)27-14-17-20(8-4-6-16-5-2-3-7-18(16)23)28-24-21(17)19(25)10-9-15-11-12-26-13-15/h2-3,5,7,15H,4,6,8-14H2,1H3
InChIKeyDSIYURLRVDGRQT-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.15
Rot. Bonds10

About O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate

O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (PubChem CID 147420351) has the molecular formula C22H26FNO4S2 and a molecular weight of 451.59 g/mol. Its IUPAC name is O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
PubChem CID147420351
Molecular FormulaC22H26FNO4S2
Molecular Weight451.59 g/mol
Exact Mass451.13
IUPAC NameO-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OCc1c(C(=O)CCC2CCOC2)noc1CCCc1ccccc1F
InChIInChI=1S/C22H26FNO4S2/c1-30-22(29)27-14-17-20(8-4-6-16-5-2-3-7-18(16)23)28-24-21(17)19(25)10-9-15-11-12-26-13-15/h2-3,5,7,15H,4,6,8-14H2,1H3
InChIKeyDSIYURLRVDGRQT-UHFFFAOYSA-N
XLogP5.15
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate (CID 147420351) is O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OCc1c(C(=O)CCC2CCOC2)noc1CCCc1ccccc1F.
What is the InChIKey of O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is DSIYURLRVDGRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4S2/c1-30-22(29)27-14-17-20(8-4-6-16-5-2-3-7-18(16)23)28-24-21(17)19(25)10-9-15-11-12-26-13-15/h2-3,5,7,15H,4,6,8-14H2,1H3.
What are the key properties of O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate?
O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 451.59 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[5-[3-(2-fluorophenyl)propyl]-3-[3-(oxolan-3-yl)propanoyl]-1,2-oxazol-4-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 147420351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).