chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury

C21H27ClHgO2S — CID 10918916

IUPACchloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury
SMILESCOC(=O)/C(C)=C/CC[C@]1(C[Hg]Cl)CCCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C21H27O2S.ClH.Hg/c1-16-10-12-18(13-11-16)24-19-9-5-6-14-21(19,3)15-7-8-17(2)20(22)23-4;;/h8-13H,3,5-7,14-15H2,1-2,4H3;1H;/q;;+1/p-1/b17-8+;;/t21-;;/m0../s1
InChIKeyXGJDQOWDHHWLBP-LCIHHMKSSA-M
MW579.56 g/mol
LogP6.70
Rot. Bonds8

About chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury

chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury (PubChem CID 10918916) has the molecular formula C21H27ClHgO2S and a molecular weight of 579.56 g/mol. Its IUPAC name is chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury.

Molecular Properties

Compound Namechloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury
PubChem CID10918916
Molecular FormulaC21H27ClHgO2S
Molecular Weight579.56 g/mol
Exact Mass580.11
IUPAC Namechloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury
SMILESCOC(=O)/C(C)=C/CC[C@]1(C[Hg]Cl)CCCC=C1Sc1ccc(C)cc1
InChIInChI=1S/C21H27O2S.ClH.Hg/c1-16-10-12-18(13-11-16)24-19-9-5-6-14-21(19,3)15-7-8-17(2)20(22)23-4;;/h8-13H,3,5-7,14-15H2,1-2,4H3;1H;/q;;+1/p-1/b17-8+;;/t21-;;/m0../s1
InChIKeyXGJDQOWDHHWLBP-LCIHHMKSSA-M
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury?
The IUPAC name of chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury (CID 10918916) is chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury.
What is the SMILES notation for chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury?
The canonical SMILES for chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury is COC(=O)/C(C)=C/CC[C@]1(C[Hg]Cl)CCCC=C1Sc1ccc(C)cc1.
What is the InChIKey of chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury?
The InChIKey is XGJDQOWDHHWLBP-LCIHHMKSSA-M. The full InChI is InChI=1S/C21H27O2S.ClH.Hg/c1-16-10-12-18(13-11-16)24-19-9-5-6-14-21(19,3)15-7-8-17(2)20(22)23-4;;/h8-13H,3,5-7,14-15H2,1-2,4H3;1H;/q;;+1/p-1/b17-8+;;/t21-;;/m0../s1.
What are the key properties of chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury?
chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury has a molecular weight of 579.56 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[[(1R)-1-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]methyl]mercury is sourced from PubChem (CID 10918916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).