O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate

C11H11BrN2O2S2 — CID 58653817

IUPACO-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H11BrN2O2S2/c1-18-11(17)15-6-8-4-10(14-16-8)9-3-2-7(12)5-13-9/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeyPNLUQDWGVSGBDQ-QMMMGPOBSA-N
MW347.26 g/mol
LogP3.00
Rot. Bonds3

About O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate

O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate (PubChem CID 58653817) has the molecular formula C11H11BrN2O2S2 and a molecular weight of 347.26 g/mol. Its IUPAC name is O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate
PubChem CID58653817
Molecular FormulaC11H11BrN2O2S2
Molecular Weight347.26 g/mol
Exact Mass345.94
IUPAC NameO-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate
SMILESCSC(=S)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C11H11BrN2O2S2/c1-18-11(17)15-6-8-4-10(14-16-8)9-3-2-7(12)5-13-9/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1
InChIKeyPNLUQDWGVSGBDQ-QMMMGPOBSA-N
XLogP3.00
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate?
The IUPAC name of O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate (CID 58653817) is O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate?
The canonical SMILES for O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate is CSC(=S)OC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate?
The InChIKey is PNLUQDWGVSGBDQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrN2O2S2/c1-18-11(17)15-6-8-4-10(14-16-8)9-3-2-7(12)5-13-9/h2-3,5,8H,4,6H2,1H3/t8-/m0/s1.
What are the key properties of O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate?
O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate has a molecular weight of 347.26 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl] methylsulfanylmethanethioate is sourced from PubChem (CID 58653817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).