CID 87219112

C6H12KO4S3 — CID 87219112

IUPAC—
SMILESCCOC(=S)SCCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);
InChIKeyYYMMOQWBXFQZAB-UHFFFAOYSA-N
MW283.46 g/mol
LogP0.94
Rot. Bonds5

About CID 87219112

CID 87219112 (PubChem CID 87219112) has the molecular formula C6H12KO4S3 and a molecular weight of 283.46 g/mol.

Molecular Properties

Compound NameCID 87219112
PubChem CID87219112
Molecular FormulaC6H12KO4S3
Molecular Weight283.46 g/mol
Exact Mass282.95
IUPAC Name—
SMILESCCOC(=S)SCCCS(=O)(=O)O.[K]
InChIInChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);
InChIKeyYYMMOQWBXFQZAB-UHFFFAOYSA-N
XLogP0.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87219112?
The IUPAC name of CID 87219112 (CID 87219112) is not available.
What is the SMILES notation for CID 87219112?
The canonical SMILES for CID 87219112 is CCOC(=S)SCCCS(=O)(=O)O.[K].
What is the InChIKey of CID 87219112?
The InChIKey is YYMMOQWBXFQZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S3.K/c1-2-10-6(11)12-4-3-5-13(7,8)9;/h2-5H2,1H3,(H,7,8,9);.
What are the key properties of CID 87219112?
CID 87219112 has a molecular weight of 283.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87219112 is sourced from PubChem (CID 87219112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).