3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one

C15H23BrO3S — CID 22447342

IUPAC3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCc1ccco1.CCC(Br)C(C)=O
InChIInChI=1S/C10H14O2S.C5H9BrO/c1-3-10(11)8(2)13-7-9-5-4-6-12-9;1-3-5(6)4(2)7/h4-6,8H,3,7H2,1-2H3;5H,3H2,1-2H3
InChIKeyKZPDLQIEPAVXLF-UHFFFAOYSA-N
MW363.32 g/mol
LogP4.63
Rot. Bonds7

About 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one

3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one (PubChem CID 22447342) has the molecular formula C15H23BrO3S and a molecular weight of 363.32 g/mol. Its IUPAC name is 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one.

Molecular Properties

Compound Name3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one
PubChem CID22447342
Molecular FormulaC15H23BrO3S
Molecular Weight363.32 g/mol
Exact Mass362.06
IUPAC Name3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one
SMILESCCC(=O)C(C)SCc1ccco1.CCC(Br)C(C)=O
InChIInChI=1S/C10H14O2S.C5H9BrO/c1-3-10(11)8(2)13-7-9-5-4-6-12-9;1-3-5(6)4(2)7/h4-6,8H,3,7H2,1-2H3;5H,3H2,1-2H3
InChIKeyKZPDLQIEPAVXLF-UHFFFAOYSA-N
XLogP4.63
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(furan-2-ylmethyl)butanamide
CID 25219706
N-(2-aminophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43125023
2-(furan-2-ylmethylsulfanyl)-N-(4-methylphenyl)propanamide
CID 23970430
2-(2-methylpropyl)furan;propanoic acid
CID 158583493
3-(furan-2-ylmethyl)pentane-2,4-dione
CID 101387929
3-ethyl-1-(furan-2-yl)pentan-2-one
CID 115795583
2-bromo-1-(furan-2-yl)butan-1-one
CID 45081165
N-(4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43082939
S-(furan-2-ylmethyl) 3-methylbut-2-enethioate
CID 57051934
4-(furan-2-ylmethylsulfanyl)pentanehydrazide
CID 63581757
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(furan-2-ylmethylsulfanyl)butan-1-one
CID 23744247
(2S)-2-(furan-2-ylmethyl)butanoic acid
CID 38989143

Frequently Asked Questions

What is the IUPAC name of 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one?
The IUPAC name of 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one (CID 22447342) is 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one.
What is the SMILES notation for 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one?
The canonical SMILES for 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one is CCC(=O)C(C)SCc1ccco1.CCC(Br)C(C)=O.
What is the InChIKey of 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one?
The InChIKey is KZPDLQIEPAVXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S.C5H9BrO/c1-3-10(11)8(2)13-7-9-5-4-6-12-9;1-3-5(6)4(2)7/h4-6,8H,3,7H2,1-2H3;5H,3H2,1-2H3.
What are the key properties of 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one?
3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one has a molecular weight of 363.32 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopentan-2-one;2-(furan-2-ylmethylsulfanyl)pentan-3-one is sourced from PubChem (CID 22447342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).