[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate

C14H17F2NO2S2 — CID 132565595

IUPAC[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(C(O)C(F)(F)SC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H17F2NO2S2/c1-19-11-6-4-10(5-7-11)12(18)14(15,16)21-13(20)17-8-2-3-9-17/h4-7,12,18H,2-3,8-9H2,1H3
InChIKeyPMUGUZFJBWSZGV-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.44
Rot. Bonds4

About [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate

[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate (PubChem CID 132565595) has the molecular formula C14H17F2NO2S2 and a molecular weight of 333.43 g/mol. Its IUPAC name is [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate
PubChem CID132565595
Molecular FormulaC14H17F2NO2S2
Molecular Weight333.43 g/mol
Exact Mass333.07
IUPAC Name[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate
SMILESCOc1ccc(C(O)C(F)(F)SC(=S)N2CCCC2)cc1
InChIInChI=1S/C14H17F2NO2S2/c1-19-11-6-4-10(5-7-11)12(18)14(15,16)21-13(20)17-8-2-3-9-17/h4-7,12,18H,2-3,8-9H2,1H3
InChIKeyPMUGUZFJBWSZGV-UHFFFAOYSA-N
XLogP3.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-(4-methoxyphenyl)-2-phenylsulfanylethanol
CID 11572951
2-(4-methoxyphenyl)ethyl pyrrolidine-1-carbodithioate
CID 78765926
S-tert-butyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)propanethioate
CID 10780819
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
2-chloro-2-(4-methoxyphenyl)-1-piperidin-1-ylethanone
CID 55048012
2-methoxy-1-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 12658876
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
2-(azepan-1-yl)-1-(4-methoxyphenyl)ethanol
CID 54944635
1-[4-[(2S)-2-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 95616188
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl pyrrolidine-1-carbodithioate
CID 78765679
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate (CID 132565595) is [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate is COc1ccc(C(O)C(F)(F)SC(=S)N2CCCC2)cc1.
What is the InChIKey of [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate?
The InChIKey is PMUGUZFJBWSZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO2S2/c1-19-11-6-4-10(5-7-11)12(18)14(15,16)21-13(20)17-8-2-3-9-17/h4-7,12,18H,2-3,8-9H2,1H3.
What are the key properties of [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate?
[1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate has a molecular weight of 333.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoro-2-hydroxy-2-(4-methoxyphenyl)ethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 132565595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).