methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium

C7H11F3NO2S+ — CID 165052296

IUPACmethylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium
SMILESC=[S+]CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h1-5H2/p+1
InChIKeyPVXGSZDBOOZQOW-UHFFFAOYSA-O
MW230.23 g/mol
LogP1.18
Rot. Bonds5

About methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium

methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium (PubChem CID 165052296) has the molecular formula C7H11F3NO2S+ and a molecular weight of 230.23 g/mol. Its IUPAC name is methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium.

Molecular Properties

Compound Namemethylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium
PubChem CID165052296
Molecular FormulaC7H11F3NO2S+
Molecular Weight230.23 g/mol
Exact Mass230.05
IUPAC Namemethylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium
SMILESC=[S+]CCCNC(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h1-5H2/p+1
InChIKeyPVXGSZDBOOZQOW-UHFFFAOYSA-O
XLogP1.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium?
The IUPAC name of methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium (CID 165052296) is methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium.
What is the SMILES notation for methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium?
The canonical SMILES for methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium is C=[S+]CCCNC(=O)OCC(F)(F)F.
What is the InChIKey of methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium?
The InChIKey is PVXGSZDBOOZQOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H10F3NO2S/c1-14-4-2-3-11-6(12)13-5-7(8,9)10/h1-5H2/p+1.
What are the key properties of methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium?
methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium has a molecular weight of 230.23 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylidene-[3-(2,2,2-trifluoroethoxycarbonylamino)propyl]sulfanium is sourced from PubChem (CID 165052296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).