(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury

C10H8ClHgNOS2 — CID 175156547

IUPAC(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury
SMILESCC1SC(=S)N([Hg]c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C6H4Cl.C4H5NOS2.Hg/c7-6-4-2-1-3-5-6;1-2-3(6)5-4(7)8-2;/h2-5H;2H,1H3,(H,5,6,7);/q;;+1/p-1
InChIKeyPGEHLOMDDWOKPK-UHFFFAOYSA-M
MW458.36 g/mol
LogP2.21
Rot. Bonds2

About (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury

(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury (PubChem CID 175156547) has the molecular formula C10H8ClHgNOS2 and a molecular weight of 458.36 g/mol. Its IUPAC name is (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury.

Molecular Properties

Compound Name(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury
PubChem CID175156547
Molecular FormulaC10H8ClHgNOS2
Molecular Weight458.36 g/mol
Exact Mass458.94
IUPAC Name(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury
SMILESCC1SC(=S)N([Hg]c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C6H4Cl.C4H5NOS2.Hg/c7-6-4-2-1-3-5-6;1-2-3(6)5-4(7)8-2;/h2-5H;2H,1H3,(H,5,6,7);/q;;+1/p-1
InChIKeyPGEHLOMDDWOKPK-UHFFFAOYSA-M
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury?
The IUPAC name of (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury (CID 175156547) is (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury.
What is the SMILES notation for (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury?
The canonical SMILES for (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury is CC1SC(=S)N([Hg]c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury?
The InChIKey is PGEHLOMDDWOKPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4Cl.C4H5NOS2.Hg/c7-6-4-2-1-3-5-6;1-2-3(6)5-4(7)8-2;/h2-5H;2H,1H3,(H,5,6,7);/q;;+1/p-1.
What are the key properties of (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury?
(4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury has a molecular weight of 458.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)mercury is sourced from PubChem (CID 175156547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).