CID 20587116

C25H28O3S2 — CID 20587116

IUPAC—
SMILESCC1CCC(OS(=O)([O-])=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3
InChIKeyDKAKBZXQYDNPFB-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.16
Rot. Bonds5

About CID 20587116

CID 20587116 (PubChem CID 20587116) has the molecular formula C25H28O3S2 and a molecular weight of 440.63 g/mol.

Molecular Properties

Compound NameCID 20587116
PubChem CID20587116
Molecular FormulaC25H28O3S2
Molecular Weight440.63 g/mol
Exact Mass440.15
IUPAC Name—
SMILESCC1CCC(OS(=O)([O-])=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3
InChIKeyDKAKBZXQYDNPFB-UHFFFAOYSA-N
XLogP6.16
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20587116?
The IUPAC name of CID 20587116 (CID 20587116) is not available.
What is the SMILES notation for CID 20587116?
The canonical SMILES for CID 20587116 is CC1CCC(OS(=O)([O-])=[S+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of CID 20587116?
The InChIKey is DKAKBZXQYDNPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O3S2/c1-21-17-19-22(20-18-21)28-30(26,27)29(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25/h2-16,21-22H,17-20H2,1H3.
What are the key properties of CID 20587116?
CID 20587116 has a molecular weight of 440.63 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20587116 is sourced from PubChem (CID 20587116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).