5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol

C18H16ClF3N2O4S — CID 142309644

IUPAC5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
SMILESN#Cc1cc(Cl)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13ClN2O3S.C6H3F3O/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,16-17H,3-4,7-8H2;1-2,10H
InChIKeyPVANLPBPAGEHJA-UHFFFAOYSA-N
MW448.85 g/mol
LogP2.47
Rot. Bonds3

About 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol

5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol (PubChem CID 142309644) has the molecular formula C18H16ClF3N2O4S and a molecular weight of 448.85 g/mol. Its IUPAC name is 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol.

Molecular Properties

Compound Name5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
PubChem CID142309644
Molecular FormulaC18H16ClF3N2O4S
Molecular Weight448.85 g/mol
Exact Mass448.05
IUPAC Name5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol
SMILESN#Cc1cc(Cl)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13ClN2O3S.C6H3F3O/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,16-17H,3-4,7-8H2;1-2,10H
InChIKeyPVANLPBPAGEHJA-UHFFFAOYSA-N
XLogP2.47
TPSA104.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.85
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol 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

2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile;2,4,5-trifluorophenol
CID 142309407
2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-methylbenzonitrile
CID 156567077
5-bromo-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2-fluoro-4-hydroxybenzonitrile
CID 142309508
2,5-difluoro-4-methoxybenzonitrile;2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-5-(trifluoromethyl)benzonitrile
CID 142309514
2-fluoro-4-hydroxybenzonitrile;5-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinyl-6-methylpyridine-2-carbonitrile
CID 142309461
1-[2-chloro-4-(fluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol;4-sulfanylbenzonitrile
CID 142309768
1-[4-bromo-2-(trifluoromethyl)phenyl]sulfinyl-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309460
5-chloro-2-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;4-(trifluoromethyl)phenol
CID 142309622
4-chlorobenzenethiol;1-[[2-(difluoromethoxy)-3-pyridinyl]sulfinyl]-3-(hydroxymethyl)pyrrolidin-3-ol
CID 142309735
1-[(2,6-dichloro-3-pyridinyl)sulfonyl]-3-(hydroxymethyl)pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
CID 142309627
4-[(3S)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfinyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2,6-difluorobenzonitrile
CID 156567173
3-(aminomethyl)-1-[[6-(trifluoromethoxy)-3-pyridinyl]sulfinyl]pyrrolidin-3-ol;2-fluoro-4-hydroxybenzonitrile
CID 142309470

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol?
The IUPAC name of 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol (CID 142309644) is 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol.
What is the SMILES notation for 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol?
The canonical SMILES for 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol is N#Cc1cc(Cl)ccc1S(=O)N1CCC(O)(CO)C1.Oc1cc(F)c(F)cc1F.
What is the InChIKey of 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol?
The InChIKey is PVANLPBPAGEHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S.C6H3F3O/c13-10-1-2-11(9(5-10)6-14)19(18)15-4-3-12(17,7-15)8-16;7-3-1-5(9)6(10)2-4(3)8/h1-2,5,16-17H,3-4,7-8H2;1-2,10H.
What are the key properties of 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol?
5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol has a molecular weight of 448.85 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]sulfinylbenzonitrile;2,4,5-trifluorophenol is sourced from PubChem (CID 142309644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).