CID 56766371

C5H3F3N2NaOS — CID 56766371

IUPAC—
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)[nH]1.[Na]
InChIInChI=1S/C5H3F3N2OS.Na/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);
InChIKeyANSQPMSYNLREON-UHFFFAOYSA-N
MW219.14 g/mol
LogP1.07
Rot. Bonds

About CID 56766371

CID 56766371 (PubChem CID 56766371) has the molecular formula C5H3F3N2NaOS and a molecular weight of 219.14 g/mol.

Molecular Properties

Compound NameCID 56766371
PubChem CID56766371
Molecular FormulaC5H3F3N2NaOS
Molecular Weight219.14 g/mol
Exact Mass218.98
IUPAC Name—
SMILESO=c1cc(C(F)(F)F)[nH]c(=S)[nH]1.[Na]
InChIInChI=1S/C5H3F3N2OS.Na/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);
InChIKeyANSQPMSYNLREON-UHFFFAOYSA-N
XLogP1.07
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 56766371?
The IUPAC name of CID 56766371 (CID 56766371) is not available.
What is the SMILES notation for CID 56766371?
The canonical SMILES for CID 56766371 is O=c1cc(C(F)(F)F)[nH]c(=S)[nH]1.[Na].
What is the InChIKey of CID 56766371?
The InChIKey is ANSQPMSYNLREON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2OS.Na/c6-5(7,8)2-1-3(11)10-4(12)9-2;/h1H,(H2,9,10,11,12);.
What are the key properties of CID 56766371?
CID 56766371 has a molecular weight of 219.14 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56766371 is sourced from PubChem (CID 56766371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).