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

C16H22F3NO3S2 — CID 10222449

IUPAC(3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCCCCS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H22F3NO3S2/c1-2-3-4-25(21,22)20-8-13(24)6-12(20)10-23-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,24H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyUPLTZPIJESBBNA-QWHCGFSZSA-N
MW397.48 g/mol
LogP3.12
Rot. Bonds8

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

(3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (PubChem CID 10222449) has the molecular formula C16H22F3NO3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.

Molecular Properties

Compound Name(3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
PubChem CID10222449
Molecular FormulaC16H22F3NO3S2
Molecular Weight397.48 g/mol
Exact Mass397.10
IUPAC Name(3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol
SMILESCCCCS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F
InChIInChI=1S/C16H22F3NO3S2/c1-2-3-4-25(21,22)20-8-13(24)6-12(20)10-23-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,24H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyUPLTZPIJESBBNA-QWHCGFSZSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.12
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'}

Analyze (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The IUPAC name of (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol (CID 10222449) is (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol.
What is the SMILES notation for (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The canonical SMILES for (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is CCCCS(=O)(=O)N1C[C@H](S)C[C@H]1COCc1cc(F)c(F)cc1F.
What is the InChIKey of (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
The InChIKey is UPLTZPIJESBBNA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22F3NO3S2/c1-2-3-4-25(21,22)20-8-13(24)6-12(20)10-23-9-11-5-15(18)16(19)7-14(11)17/h5,7,12-13,24H,2-4,6,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol?
(3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol has a molecular weight of 397.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-butylsulfonyl-5-[(2,4,5-trifluorophenyl)methoxymethyl]pyrrolidine-3-thiol is sourced from PubChem (CID 10222449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).