CID 88741399

C8H16O3S2 — CID 88741399

IUPAC—
SMILESCC(=O)C1CCCCC1.SOOS
InChIInChI=1S/C8H14O.H2O2S2/c1-7(9)8-5-3-2-4-6-8;3-1-2-4/h8H,2-6H2,1H3;3-4H
InChIKeyPADYOWLNHHRXSP-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.78
Rot. Bonds2

About CID 88741399

CID 88741399 (PubChem CID 88741399) has the molecular formula C8H16O3S2 and a molecular weight of 224.35 g/mol.

Molecular Properties

Compound NameCID 88741399
PubChem CID88741399
Molecular FormulaC8H16O3S2
Molecular Weight224.35 g/mol
Exact Mass224.05
IUPAC Name—
SMILESCC(=O)C1CCCCC1.SOOS
InChIInChI=1S/C8H14O.H2O2S2/c1-7(9)8-5-3-2-4-6-8;3-1-2-4/h8H,2-6H2,1H3;3-4H
InChIKeyPADYOWLNHHRXSP-UHFFFAOYSA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88741399?
The IUPAC name of CID 88741399 (CID 88741399) is not available.
What is the SMILES notation for CID 88741399?
The canonical SMILES for CID 88741399 is CC(=O)C1CCCCC1.SOOS.
What is the InChIKey of CID 88741399?
The InChIKey is PADYOWLNHHRXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O.H2O2S2/c1-7(9)8-5-3-2-4-6-8;3-1-2-4/h8H,2-6H2,1H3;3-4H.
What are the key properties of CID 88741399?
CID 88741399 has a molecular weight of 224.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88741399 is sourced from PubChem (CID 88741399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).