(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

C13H16F3NO3S2 — CID 10269592

IUPAC(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NO3S2/c1-22(18,19)17-5-10(21)3-9(17)7-20-6-8-2-12(15)13(16)4-11(8)14/h2,4,9-10,21H,3,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyHNLHOJXMHKCHJU-VHSXEESVSA-N
MW355.40 g/mol
LogP1.95
Rot. Bonds5

About (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol

(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 10269592) has the molecular formula C13H16F3NO3S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID10269592
Molecular FormulaC13H16F3NO3S2
Molecular Weight355.40 g/mol
Exact Mass355.05
IUPAC Name(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3NO3S2/c1-22(18,19)17-5-10(21)3-9(17)7-20-6-8-2-12(15)13(16)4-11(8)14/h2,4,9-10,21H,3,5-7H2,1H3/t9-,10+/m0/s1
InChIKeyHNLHOJXMHKCHJU-VHSXEESVSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (CID 10269592) is (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is CS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is HNLHOJXMHKCHJU-VHSXEESVSA-N. The full InChI is InChI=1S/C13H16F3NO3S2/c1-22(18,19)17-5-10(21)3-9(17)7-20-6-8-2-12(15)13(16)4-11(8)14/h2,4,9-10,21H,3,5-7H2,1H3/t9-,10+/m0/s1.
What are the key properties of (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
(3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 355.40 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-methylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 10269592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).