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

C10H12BrNOS — CID 64726478

IUPAC4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
SMILESCC(=O)CC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C10H12BrNOS/c1-7(13)5-8(2)14-10-4-3-9(11)6-12-10/h3-4,6,8H,5H2,1-2H3
InChIKeyCPZWEXPVDGENPY-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.30
Rot. Bonds4

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

4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one (PubChem CID 64726478) has the molecular formula C10H12BrNOS and a molecular weight of 274.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
PubChem CID64726478
Molecular FormulaC10H12BrNOS
Molecular Weight274.18 g/mol
Exact Mass272.98
IUPAC Name4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
SMILESCC(=O)CC(C)Sc1ccc(Br)cn1
InChIInChI=1S/C10H12BrNOS/c1-7(13)5-8(2)14-10-4-3-9(11)6-12-10/h3-4,6,8H,5H2,1-2H3
InChIKeyCPZWEXPVDGENPY-UHFFFAOYSA-N
XLogP3.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-butan-2-ylsulfanylpyridine
CID 61373794
4-pyridin-2-ylsulfanylpentan-2-one
CID 64727463
4-[(5-bromo-2-pyridinyl)sulfanyl]butan-2-one
CID 61339572
5-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one
CID 61339408
2-[(5-bromo-2-pyridinyl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78850963
4-pyrimidin-2-ylsulfanylpentan-2-one
CID 64725871
methyl 3-[(5-amino-2-pyridinyl)sulfanyl]butanoate
CID 61318239
2-[(5-bromo-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 61341373
1-[4-bromo-2-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 82972470
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(ethylamino)-2-methylpentanenitrile
CID 64709430
3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138511
1-[(5-bromo-2-pyridinyl)sulfanyl]-3-methoxypropan-2-one
CID 107508349

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one (CID 64726478) is 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one is CC(=O)CC(C)Sc1ccc(Br)cn1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
The InChIKey is CPZWEXPVDGENPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNOS/c1-7(13)5-8(2)14-10-4-3-9(11)6-12-10/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one?
4-[(5-bromo-2-pyridinyl)sulfanyl]pentan-2-one has a molecular weight of 274.18 g/mol, XLogP of 3.30, 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]pentan-2-one is sourced from PubChem (CID 64726478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).