chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury

C14H17ClHgOS — CID 13171795

IUPACchloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury
SMILESCC1(C)OC(C)(C)C([Hg]Cl)=C1Sc1ccccc1
InChIInChI=1S/C14H17OS.ClH.Hg/c1-13(2)10-12(14(3,4)15-13)16-11-8-6-5-7-9-11;;/h5-9H,1-4H3;1H;/q;;+1/p-1
InChIKeyALHXPVGIGNFPCG-UHFFFAOYSA-M
MW469.40 g/mol
LogP4.81
Rot. Bonds3

About chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury

chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury (PubChem CID 13171795) has the molecular formula C14H17ClHgOS and a molecular weight of 469.40 g/mol. Its IUPAC name is chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury.

Molecular Properties

Compound Namechloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury
PubChem CID13171795
Molecular FormulaC14H17ClHgOS
Molecular Weight469.40 g/mol
Exact Mass470.04
IUPAC Namechloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury
SMILESCC1(C)OC(C)(C)C([Hg]Cl)=C1Sc1ccccc1
InChIInChI=1S/C14H17OS.ClH.Hg/c1-13(2)10-12(14(3,4)15-13)16-11-8-6-5-7-9-11;;/h5-9H,1-4H3;1H;/q;;+1/p-1
InChIKeyALHXPVGIGNFPCG-UHFFFAOYSA-M
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.40
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,5-Dimethyl-4-(phenylsulfanyl)furan-2(5H)-one
CID 336047
carbon monoxide;[(Z)-1,4-diethoxy-4-methyl-3-phenylsulfanylpent-2-enylidene]chromium
CID 135077081
1,1-Dimethyl-2-(phenylthio)-2,3-butadienyl acetate
CID 373326
5-Ethenyl-6-ethoxy-6-fluoro-5-phenylsulfanylcyclohexa-1,3-diene
CID 142628612
(2-Methyl-3-phenylsulfanylbut-3-en-2-yl) acetate
CID 11715634
Benzene, [(2-methoxy-1-methylene-2-propenyl)thio]-
CID 12291781
[(tert-Butoxymethyl)sulfanyl]benzene
CID 12347584
[(Tert-butoxyethynyl)sulfanyl]benzene
CID 12714702
2,2,5,5-Tetramethyl-3-phenylsulfanylfuran
CID 13171787
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171788
2,2-Dimethyl-4-phenylsulfanyl-1-oxaspiro[4.4]non-3-ene
CID 13171789
2,2-Dimethyl-3-phenylsulfanyl-1-oxaspiro[4.5]dec-3-ene
CID 13171790

Frequently Asked Questions

What is the IUPAC name of chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury?
The IUPAC name of chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury (CID 13171795) is chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury.
What is the SMILES notation for chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury?
The canonical SMILES for chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury is CC1(C)OC(C)(C)C([Hg]Cl)=C1Sc1ccccc1.
What is the InChIKey of chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury?
The InChIKey is ALHXPVGIGNFPCG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17OS.ClH.Hg/c1-13(2)10-12(14(3,4)15-13)16-11-8-6-5-7-9-11;;/h5-9H,1-4H3;1H;/q;;+1/p-1.
What are the key properties of chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury?
chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury has a molecular weight of 469.40 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(2,2,5,5-tetramethyl-4-phenylsulfanylfuran-3-yl)mercury is sourced from PubChem (CID 13171795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).