CID 102066920

C21H27ClHgO2S — CID 102066920

IUPAC—
SMILES[CH2][C@@]1(CC/C=C/C(=O)OCC)CCCC=C1Sc1ccc(C)cc1.[Cl-].[Hg+]
InChIInChI=1S/C21H27O2S.ClH.Hg/c1-4-23-20(22)10-6-8-16-21(3)15-7-5-9-19(21)24-18-13-11-17(2)12-14-18;;/h6,9-14H,3-5,7-8,15-16H2,1-2H3;1H;/q;;+1/p-1/b10-6+;;/t21-;;/m0../s1
InChIKeyMPBLMYLIXSJSSC-YJDOLZQTSA-M
MW579.56 g/mol
LogP2.88
Rot. Bonds7

About CID 102066920

CID 102066920 (PubChem CID 102066920) has the molecular formula C21H27ClHgO2S and a molecular weight of 579.56 g/mol.

Molecular Properties

Compound NameCID 102066920
PubChem CID102066920
Molecular FormulaC21H27ClHgO2S
Molecular Weight579.56 g/mol
Exact Mass580.11
IUPAC Name—
SMILES[CH2][C@@]1(CC/C=C/C(=O)OCC)CCCC=C1Sc1ccc(C)cc1.[Cl-].[Hg+]
InChIInChI=1S/C21H27O2S.ClH.Hg/c1-4-23-20(22)10-6-8-16-21(3)15-7-5-9-19(21)24-18-13-11-17(2)12-14-18;;/h6,9-14H,3-5,7-8,15-16H2,1-2H3;1H;/q;;+1/p-1/b10-6+;;/t21-;;/m0../s1
InChIKeyMPBLMYLIXSJSSC-YJDOLZQTSA-M
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.56
LogP ≤ 52.88
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 CID 102066920?
The IUPAC name of CID 102066920 (CID 102066920) is not available.
What is the SMILES notation for CID 102066920?
The canonical SMILES for CID 102066920 is [CH2][C@@]1(CC/C=C/C(=O)OCC)CCCC=C1Sc1ccc(C)cc1.[Cl-].[Hg+].
What is the InChIKey of CID 102066920?
The InChIKey is MPBLMYLIXSJSSC-YJDOLZQTSA-M. The full InChI is InChI=1S/C21H27O2S.ClH.Hg/c1-4-23-20(22)10-6-8-16-21(3)15-7-5-9-19(21)24-18-13-11-17(2)12-14-18;;/h6,9-14H,3-5,7-8,15-16H2,1-2H3;1H;/q;;+1/p-1/b10-6+;;/t21-;;/m0../s1.
What are the key properties of CID 102066920?
CID 102066920 has a molecular weight of 579.56 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102066920 is sourced from PubChem (CID 102066920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).