1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile

C19H20ClFN2O3S2 — CID 142309768

IUPAC1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1.O=S(c1ccc(CF)cc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C12H15ClFNO3S.C7H5NS/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16;8-5-6-1-3-7(9)4-2-6/h1-2,5,16-17H,3-4,6-8H2;1-4,9H
InChIKeyUGYXIBQEMSFDGV-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.11
Rot. Bonds4

About 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile

1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile (PubChem CID 142309768) has the molecular formula C19H20ClFN2O3S2 and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile.

Molecular Properties

Compound Name1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile
PubChem CID142309768
Molecular FormulaC19H20ClFN2O3S2
Molecular Weight442.97 g/mol
Exact Mass442.06
IUPAC Name1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile
SMILESN#Cc1ccc(S)cc1.O=S(c1ccc(CF)cc1Cl)N1CCC(O)(CO)C1
InChIInChI=1S/C12H15ClFNO3S.C7H5NS/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16;8-5-6-1-3-7(9)4-2-6/h1-2,5,16-17H,3-4,6-8H2;1-4,9H
InChIKeyUGYXIBQEMSFDGV-UHFFFAOYSA-N
XLogP3.11
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile
CID 156567077
5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
CID 142309644
4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309735
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309460
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
CID 142309407
5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylpyridine-2-carbonitrile
CID 142309480
2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
CID 142309461
2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
CID 142309514
4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfinyl]benzoic acid
CID 67372108
3-[(4-cyanophenoxy)methyl]-1-(2,4-dimethylphenyl)sulfinylazetidine-3-carboxylic acid
CID 156743279
1-(2-chloro-4-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146879
1-[(4-cyanophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964591

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile?
The IUPAC name of 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile (CID 142309768) is 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile.
What is the SMILES notation for 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile?
The canonical SMILES for 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile is N#Cc1ccc(S)cc1.O=S(c1ccc(CF)cc1Cl)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile?
The InChIKey is UGYXIBQEMSFDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO3S.C7H5NS/c13-10-5-9(6-14)1-2-11(10)19(18)15-4-3-12(17,7-15)8-16;8-5-6-1-3-7(9)4-2-6/h1-2,5,16-17H,3-4,6-8H2;1-4,9H.
What are the key properties of 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile?
1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile has a molecular weight of 442.97 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile is sourced from PubChem (CID 142309768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).