CID 6330936

C10H13NaO2PS2 — CID 6330936

IUPAC—
SMILESCCOC(=O)CP(=S)(S)c1ccccc1.[Na]
InChIInChI=1S/C10H13O2PS2.Na/c1-2-12-10(11)8-13(14,15)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,14,15);
InChIKeyVHLXEFJEWXBUOL-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.82
Rot. Bonds4

About CID 6330936

CID 6330936 (PubChem CID 6330936) has the molecular formula C10H13NaO2PS2 and a molecular weight of 283.31 g/mol.

Molecular Properties

Compound NameCID 6330936
PubChem CID6330936
Molecular FormulaC10H13NaO2PS2
Molecular Weight283.31 g/mol
Exact Mass283.00
IUPAC Name—
SMILESCCOC(=O)CP(=S)(S)c1ccccc1.[Na]
InChIInChI=1S/C10H13O2PS2.Na/c1-2-12-10(11)8-13(14,15)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,14,15);
InChIKeyVHLXEFJEWXBUOL-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 6330936?
The IUPAC name of CID 6330936 (CID 6330936) is not available.
What is the SMILES notation for CID 6330936?
The canonical SMILES for CID 6330936 is CCOC(=O)CP(=S)(S)c1ccccc1.[Na].
What is the InChIKey of CID 6330936?
The InChIKey is VHLXEFJEWXBUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O2PS2.Na/c1-2-12-10(11)8-13(14,15)9-6-4-3-5-7-9;/h3-7H,2,8H2,1H3,(H,14,15);.
What are the key properties of CID 6330936?
CID 6330936 has a molecular weight of 283.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330936 is sourced from PubChem (CID 6330936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).