1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol

C17H17Cl2F3N2O3S2 — CID 142309789

IUPAC1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol
SMILESFC(F)(F)c1ccc(S)cn1.O=S(c1ccc(Cl)cc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H13Cl2NO3S.C6H4F3NS/c12-8-1-2-10(9(13)5-8)18(17)14-4-3-11(16,6-14)7-15;7-6(8,9)5-2-1-4(11)3-10-5/h1-2,5,15-16H,3-4,6-7H2;1-3,11H
InChIKeyFURGMQUNZUEINO-UHFFFAOYSA-N
MW489.37 g/mol
LogP3.83
Rot. Bonds3

About 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol

1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol (PubChem CID 142309789) has the molecular formula C17H17Cl2F3N2O3S2 and a molecular weight of 489.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol
PubChem CID142309789
Molecular FormulaC17H17Cl2F3N2O3S2
Molecular Weight489.37 g/mol
Exact Mass488.00
IUPAC Name1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol
SMILESFC(F)(F)c1ccc(S)cn1.O=S(c1ccc(Cl)cc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C11H13Cl2NO3S.C6H4F3NS/c12-8-1-2-10(9(13)5-8)18(17)14-4-3-11(16,6-14)7-15;7-6(8,9)5-2-1-4(11)3-10-5/h1-2,5,15-16H,3-4,6-7H2;1-3,11H
InChIKeyFURGMQUNZUEINO-UHFFFAOYSA-N
XLogP3.83
TPSA73.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.37
LogP ≤ 53.83
H-Bond Donors ≤ 53
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 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol?
The IUPAC name of 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol (CID 142309789) is 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol.
What is the SMILES notation for 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol?
The canonical SMILES for 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol is FC(F)(F)c1ccc(S)cn1.O=S(c1ccc(Cl)cc1Cl)N1CCC(O)(CO)C1.
What is the InChIKey of 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol?
The InChIKey is FURGMQUNZUEINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S.C6H4F3NS/c12-8-1-2-10(9(13)5-8)18(17)14-4-3-11(16,6-14)7-15;7-6(8,9)5-2-1-4(11)3-10-5/h1-2,5,15-16H,3-4,6-7H2;1-3,11H.
What are the key properties of 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol?
1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol has a molecular weight of 489.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;6-(trifluoromethyl)pyridine-3-thiol is sourced from PubChem (CID 142309789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).