1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one

C9H10BrNO2S — CID 107508349

IUPAC1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
SMILESCOCC(=O)CSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO2S/c1-13-5-8(12)6-14-9-3-2-7(10)4-11-9/h2-4H,5-6H2,1H3
InChIKeyQHUXQNWQWBWYOC-UHFFFAOYSA-N
MW276.15 g/mol
LogP2.15
Rot. Bonds5

About 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one

1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one (PubChem CID 107508349) has the molecular formula C9H10BrNO2S and a molecular weight of 276.15 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
PubChem CID107508349
Molecular FormulaC9H10BrNO2S
Molecular Weight276.15 g/mol
Exact Mass274.96
IUPAC Name1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
SMILESCOCC(=O)CSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNO2S/c1-13-5-8(12)6-14-9-3-2-7(10)4-11-9/h2-4H,5-6H2,1H3
InChIKeyQHUXQNWQWBWYOC-UHFFFAOYSA-N
XLogP2.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one (CID 107508349) is 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one is COCC(=O)CSc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one?
The InChIKey is QHUXQNWQWBWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-5-8(12)6-14-9-3-2-7(10)4-11-9/h2-4H,5-6H2,1H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one?
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one has a molecular weight of 276.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one is sourced from PubChem (CID 107508349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).