CID 102499230

C18H28Br2O2SZn- — CID 102499230

IUPAC—
SMILESCC(=O)OCCCCCCCCCCCCc1c[c]sc1Br.[Br-].[Zn]
InChIInChI=1S/C18H28BrO2S.BrH.Zn/c1-16(20)21-14-11-9-7-5-3-2-4-6-8-10-12-17-13-15-22-18(17)19;;/h13H,2-12,14H2,1H3;1H;/p-1
InChIKeyUMEJQEJYQLNILI-UHFFFAOYSA-M
MW533.69 g/mol
LogP3.32
Rot. Bonds13

About CID 102499230

CID 102499230 (PubChem CID 102499230) has the molecular formula C18H28Br2O2SZn- and a molecular weight of 533.69 g/mol.

Molecular Properties

Compound NameCID 102499230
PubChem CID102499230
Molecular FormulaC18H28Br2O2SZn-
Molecular Weight533.69 g/mol
Exact Mass529.95
IUPAC Name—
SMILESCC(=O)OCCCCCCCCCCCCc1c[c]sc1Br.[Br-].[Zn]
InChIInChI=1S/C18H28BrO2S.BrH.Zn/c1-16(20)21-14-11-9-7-5-3-2-4-6-8-10-12-17-13-15-22-18(17)19;;/h13H,2-12,14H2,1H3;1H;/p-1
InChIKeyUMEJQEJYQLNILI-UHFFFAOYSA-M
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.69
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102499230?
The IUPAC name of CID 102499230 (CID 102499230) is not available.
What is the SMILES notation for CID 102499230?
The canonical SMILES for CID 102499230 is CC(=O)OCCCCCCCCCCCCc1c[c]sc1Br.[Br-].[Zn].
What is the InChIKey of CID 102499230?
The InChIKey is UMEJQEJYQLNILI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28BrO2S.BrH.Zn/c1-16(20)21-14-11-9-7-5-3-2-4-6-8-10-12-17-13-15-22-18(17)19;;/h13H,2-12,14H2,1H3;1H;/p-1.
What are the key properties of CID 102499230?
CID 102499230 has a molecular weight of 533.69 g/mol, XLogP of 3.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102499230 is sourced from PubChem (CID 102499230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).