(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol

C12H16FNOS — CID 140545345

IUPAC(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSc2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C12H16FNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-10(13)3-5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeySMXKACWJFSIQDT-JOYOIKCWSA-N
MW241.33 g/mol
LogP1.84
Rot. Bonds3

About (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol

(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol (PubChem CID 140545345) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
PubChem CID140545345
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSc2ccc(F)cc2)[C@H](O)C1
InChIInChI=1S/C12H16FNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-10(13)3-5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1
InChIKeySMXKACWJFSIQDT-JOYOIKCWSA-N
XLogP1.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol with MolForge

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

Launch Full Analysis

Related Compounds

1-(Azepan-1-yl)-3-(4-fluorophenyl)sulfanylpropan-2-ol
CID 70684266
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 11817903
1-[(4-Fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 68571124
(3R)-1-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 68603034
1-(4-Fluorophenyl)sulfanyl-3-[methyl(3-propylsulfinylpropyl)amino]propan-2-ol
CID 70388628
1-(4-Fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
CID 70388861
3-(4-Fluorophenyl)sulfanyl-1-[methyl(3-propylsulfanylpropyl)amino]propan-1-ol
CID 70388863
1-(4-Fluorophenyl)sulfinyl-3-[methyl(3-propylsulfinylpropyl)amino]propan-2-ol
CID 70389340
2-(benzenesulfonyl)-1-[(3S)-1-tert-butylpyrrolidin-3-yl]-2-fluoroethanol
CID 123416909
(3R,4S)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol
CID 140507732
(3S,4R)-1-ethyl-4-[(4-fluorophenyl)sulfanylmethyl]pyrrolidin-3-ol
CID 145736769
(1S)-2-(diethylamino)-1-[(2R,3R)-2-phenylsulfanyloxetan-3-yl]ethanol
CID 134927719

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol (CID 140545345) is (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol is CN1C[C@@H](CSc2ccc(F)cc2)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
The InChIKey is SMXKACWJFSIQDT-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-14-6-9(12(15)7-14)8-16-11-4-2-10(13)3-5-11/h2-5,9,12,15H,6-8H2,1H3/t9-,12+/m0/s1.
What are the key properties of (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol?
(3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol has a molecular weight of 241.33 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 140545345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).