methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate

C16H16O2S2 — CID 134919706

IUPACmethyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate
SMILESCSC(=S)CC(CC(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C16H16O2S2/c1-20-16(19)11-13(15-8-5-9-18-15)10-14(17)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3
InChIKeyXXGHIBIFPHYFAE-UHFFFAOYSA-N
MW304.44 g/mol
LogP4.72
Rot. Bonds6

About methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate

methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate (PubChem CID 134919706) has the molecular formula C16H16O2S2 and a molecular weight of 304.44 g/mol. Its IUPAC name is methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate.

Molecular Properties

Compound Namemethyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate
PubChem CID134919706
Molecular FormulaC16H16O2S2
Molecular Weight304.44 g/mol
Exact Mass304.06
IUPAC Namemethyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate
SMILESCSC(=S)CC(CC(=O)c1ccccc1)c1ccco1
InChIInChI=1S/C16H16O2S2/c1-20-16(19)11-13(15-8-5-9-18-15)10-14(17)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3
InChIKeyXXGHIBIFPHYFAE-UHFFFAOYSA-N
XLogP4.72
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)-4-oxo-4-phenylbutanoic acid
CID 12615241
3-(furan-2-yl)-3-(4-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 4077181
(3R)-1,3-diphenylpentan-1-one
CID 11042799
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
3,3-bis(methylamino)-1-phenylpropan-1-one
CID 175140827
2-(methylsulfanylmethyl)-4-oxo-4-phenylbutanoic acid
CID 67892598
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
N-[(2R)-1-(furan-2-yl)propan-2-yl]-2-phenacylsulfanylacetamide
CID 95158742
2-[1-(furan-2-yl)-3-(4-hydroxyphenyl)-3-oxopropyl]sulfanylacetic acid
CID 46910822
3-(furan-2-yl)-3-hydroxy-N-phenylpropanamide
CID 78165450
3,4-dimethyl-1-phenylpentan-1-one
CID 24976524
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]benzamide;hydrochloride
CID 20994951

Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate?
The IUPAC name of methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate (CID 134919706) is methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate.
What is the SMILES notation for methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate?
The canonical SMILES for methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate is CSC(=S)CC(CC(=O)c1ccccc1)c1ccco1.
What is the InChIKey of methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate?
The InChIKey is XXGHIBIFPHYFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S2/c1-20-16(19)11-13(15-8-5-9-18-15)10-14(17)12-6-3-2-4-7-12/h2-9,13H,10-11H2,1H3.
What are the key properties of methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate?
methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate has a molecular weight of 304.44 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-2-yl)-5-oxo-5-phenylpentanedithioate is sourced from PubChem (CID 134919706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).