3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one

C10H18F3N3O2S3 — CID 123501865

IUPAC3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one
SMILESO=C1OCCC1NCCNSCCCSNSC(F)(F)F
InChIInChI=1S/C10H18F3N3O2S3/c11-10(12,13)21-16-20-7-1-6-19-15-4-3-14-8-2-5-18-9(8)17/h8,14-16H,1-7H2
InChIKeyJNDGOVNAJHXUPL-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.93
Rot. Bonds11

About 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one

3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one (PubChem CID 123501865) has the molecular formula C10H18F3N3O2S3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one
PubChem CID123501865
Molecular FormulaC10H18F3N3O2S3
Molecular Weight365.47 g/mol
Exact Mass365.05
IUPAC Name3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one
SMILESO=C1OCCC1NCCNSCCCSNSC(F)(F)F
InChIInChI=1S/C10H18F3N3O2S3/c11-10(12,13)21-16-20-7-1-6-19-15-4-3-14-8-2-5-18-9(8)17/h8,14-16H,1-7H2
InChIKeyJNDGOVNAJHXUPL-UHFFFAOYSA-N
XLogP1.93
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one?
The IUPAC name of 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one (CID 123501865) is 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one.
What is the SMILES notation for 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one?
The canonical SMILES for 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one is O=C1OCCC1NCCNSCCCSNSC(F)(F)F.
What is the InChIKey of 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one?
The InChIKey is JNDGOVNAJHXUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S3/c11-10(12,13)21-16-20-7-1-6-19-15-4-3-14-8-2-5-18-9(8)17/h8,14-16H,1-7H2.
What are the key properties of 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one?
3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one has a molecular weight of 365.47 g/mol, XLogP of 1.93, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethylsulfanylamino)sulfanylpropylsulfanylamino]ethylamino]oxolan-2-one is sourced from PubChem (CID 123501865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).