CID 87563990

C17H27BrO4SSi — CID 87563990

IUPAC—
SMILESCCO[C@H](C)COCc1ccc(Br)c(OCCO[Si]CCCS)c1
InChIInChI=1S/C17H27BrO4SSi/c1-3-20-14(2)12-19-13-15-5-6-16(18)17(11-15)21-7-8-22-24-10-4-9-23/h5-6,11,14,23H,3-4,7-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyWTDWEAXQXLMDTN-CQSZACIVSA-N
MW435.46 g/mol
LogP4.14
Rot. Bonds14

About CID 87563990

CID 87563990 (PubChem CID 87563990) has the molecular formula C17H27BrO4SSi and a molecular weight of 435.46 g/mol.

Molecular Properties

Compound NameCID 87563990
PubChem CID87563990
Molecular FormulaC17H27BrO4SSi
Molecular Weight435.46 g/mol
Exact Mass434.06
IUPAC Name—
SMILESCCO[C@H](C)COCc1ccc(Br)c(OCCO[Si]CCCS)c1
InChIInChI=1S/C17H27BrO4SSi/c1-3-20-14(2)12-19-13-15-5-6-16(18)17(11-15)21-7-8-22-24-10-4-9-23/h5-6,11,14,23H,3-4,7-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyWTDWEAXQXLMDTN-CQSZACIVSA-N
XLogP4.14
TPSA36.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87563990?
The IUPAC name of CID 87563990 (CID 87563990) is not available.
What is the SMILES notation for CID 87563990?
The canonical SMILES for CID 87563990 is CCO[C@H](C)COCc1ccc(Br)c(OCCO[Si]CCCS)c1.
What is the InChIKey of CID 87563990?
The InChIKey is WTDWEAXQXLMDTN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H27BrO4SSi/c1-3-20-14(2)12-19-13-15-5-6-16(18)17(11-15)21-7-8-22-24-10-4-9-23/h5-6,11,14,23H,3-4,7-10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of CID 87563990?
CID 87563990 has a molecular weight of 435.46 g/mol, XLogP of 4.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87563990 is sourced from PubChem (CID 87563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).