4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol

C13H17F3N2O2S2 — CID 67227191

IUPAC4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol
SMILESO=S(c1cc(S)ccc1NCCN1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S2/c14-13(15,16)22(19)12-9-10(21)1-2-11(12)17-3-4-18-5-7-20-8-6-18/h1-2,9,17,21H,3-8H2
InChIKeyCBHROMLTEBHDPO-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.35
Rot. Bonds5

About 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol

4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol (PubChem CID 67227191) has the molecular formula C13H17F3N2O2S2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol
PubChem CID67227191
Molecular FormulaC13H17F3N2O2S2
Molecular Weight354.42 g/mol
Exact Mass354.07
IUPAC Name4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol
SMILESO=S(c1cc(S)ccc1NCCN1CCOCC1)C(F)(F)F
InChIInChI=1S/C13H17F3N2O2S2/c14-13(15,16)22(19)12-9-10(21)1-2-11(12)17-3-4-18-5-7-20-8-6-18/h1-2,9,17,21H,3-8H2
InChIKeyCBHROMLTEBHDPO-UHFFFAOYSA-N
XLogP2.35
TPSA41.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol?
The IUPAC name of 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol (CID 67227191) is 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol.
What is the SMILES notation for 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol?
The canonical SMILES for 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol is O=S(c1cc(S)ccc1NCCN1CCOCC1)C(F)(F)F.
What is the InChIKey of 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol?
The InChIKey is CBHROMLTEBHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S2/c14-13(15,16)22(19)12-9-10(21)1-2-11(12)17-3-4-18-5-7-20-8-6-18/h1-2,9,17,21H,3-8H2.
What are the key properties of 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol?
4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol has a molecular weight of 354.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethylamino)-3-(trifluoromethylsulfinyl)benzenethiol is sourced from PubChem (CID 67227191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).