3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one

C15H19F2NO2S — CID 115775027

IUPAC3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H19F2NO2S/c16-13-2-1-12(9-14(13)17)21-8-5-15(20)18-6-3-11(10-18)4-7-19/h1-2,9,11,19H,3-8,10H2
InChIKeyYJEWKHADCOUTII-UHFFFAOYSA-N
MW315.38 g/mol
LogP2.68
Rot. Bonds6

About 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one

3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 115775027) has the molecular formula C15H19F2NO2S and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID115775027
Molecular FormulaC15H19F2NO2S
Molecular Weight315.38 g/mol
Exact Mass315.11
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCSc1ccc(F)c(F)c1)N1CCC(CCO)C1
InChIInChI=1S/C15H19F2NO2S/c16-13-2-1-12(9-14(13)17)21-8-5-15(20)18-6-3-11(10-18)4-7-19/h1-2,9,11,19H,3-8,10H2
InChIKeyYJEWKHADCOUTII-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775210
3-(4-fluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62372547
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone;hydrochloride
CID 119486055
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(2,5-difluorophenyl)sulfanylpropan-1-one
CID 99632440
(3-amino-4-fluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796726
4-(4-chlorophenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119538900
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 119411466

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one (CID 115775027) is 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCSc1ccc(F)c(F)c1)N1CCC(CCO)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is YJEWKHADCOUTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2S/c16-13-2-1-12(9-14(13)17)21-8-5-15(20)18-6-3-11(10-18)4-7-19/h1-2,9,11,19H,3-8,10H2.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 315.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 115775027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).