CID 155411068

C5H11F4N2O3S2- — CID 155411068

IUPAC—
SMILESCCNCCS(=O)(=O)C(F)(F)F.[H]N=[S-](=O)F
InChIInChI=1S/C5H10F3NO2S.FHNOS/c1-2-9-3-4-12(10,11)5(6,7)8;1-4(2)3/h9H,2-4H2,1H3;2H/q;-1
InChIKeyJTOPLHXWSNHMAJ-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.13
Rot. Bonds4

About CID 155411068

CID 155411068 (PubChem CID 155411068) has the molecular formula C5H11F4N2O3S2- and a molecular weight of 287.28 g/mol.

Molecular Properties

Compound NameCID 155411068
PubChem CID155411068
Molecular FormulaC5H11F4N2O3S2-
Molecular Weight287.28 g/mol
Exact Mass287.02
IUPAC Name—
SMILESCCNCCS(=O)(=O)C(F)(F)F.[H]N=[S-](=O)F
InChIInChI=1S/C5H10F3NO2S.FHNOS/c1-2-9-3-4-12(10,11)5(6,7)8;1-4(2)3/h9H,2-4H2,1H3;2H/q;-1
InChIKeyJTOPLHXWSNHMAJ-UHFFFAOYSA-N
XLogP1.13
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155411068?
The IUPAC name of CID 155411068 (CID 155411068) is not available.
What is the SMILES notation for CID 155411068?
The canonical SMILES for CID 155411068 is CCNCCS(=O)(=O)C(F)(F)F.[H]N=[S-](=O)F.
What is the InChIKey of CID 155411068?
The InChIKey is JTOPLHXWSNHMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO2S.FHNOS/c1-2-9-3-4-12(10,11)5(6,7)8;1-4(2)3/h9H,2-4H2,1H3;2H/q;-1.
What are the key properties of CID 155411068?
CID 155411068 has a molecular weight of 287.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155411068 is sourced from PubChem (CID 155411068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).