4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one

C9H10BrNOS — CID 61339572

IUPAC4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
SMILESCC(=O)CCSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNOS/c1-7(12)4-5-13-9-3-2-8(10)6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyQXKRDEMEKIENES-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.92
Rot. Bonds4

About 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one

4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one (PubChem CID 61339572) has the molecular formula C9H10BrNOS and a molecular weight of 260.16 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
PubChem CID61339572
Molecular FormulaC9H10BrNOS
Molecular Weight260.16 g/mol
Exact Mass258.97
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
SMILESCC(=O)CCSc1ccc(Br)cn1
InChIInChI=1S/C9H10BrNOS/c1-7(12)4-5-13-9-3-2-8(10)6-11-9/h2-3,6H,4-5H2,1H3
InChIKeyQXKRDEMEKIENES-UHFFFAOYSA-N
XLogP2.92
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408
tert-butyl 3-[(5-bromo-2-pyridinyl)sulfanyl]propanoate
CID 115590566
6-[(5-bromo-2-pyridinyl)sulfanyl]hexan-3-one
CID 104623596
2-[(5-bromo-2-pyridinyl)sulfanyl]ethanol
CID 43446269
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 64726478
tert-butyl N-[2-[(5-bromo-2-pyridinyl)sulfanyl]ethyl]carbamate
CID 146021302
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
CID 107508349
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78850963
2-amino-4-[(5-bromo-2-pyridinyl)sulfanyl]butan-1-ol
CID 64821543
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(propan-2-ylamino)butan-1-ol
CID 64820871
5-[(5-bromo-2-pyridinyl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255657

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one (CID 61339572) is 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one is CC(=O)CCSc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one?
The InChIKey is QXKRDEMEKIENES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNOS/c1-7(12)4-5-13-9-3-2-8(10)6-11-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one?
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one has a molecular weight of 260.16 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one is sourced from PubChem (CID 61339572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).