[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

C15H20FNO2S — CID 110023458

IUPAC[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCSCc1cc(C(=O)N2CCC(C(C)O)C2)ccc1F
InChIInChI=1S/C15H20FNO2S/c1-10(18)12-5-6-17(8-12)15(19)11-3-4-14(16)13(7-11)9-20-2/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3
InChIKeyUSEPEXJWTRCHGJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.53
Rot. Bonds4

About [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone

[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (PubChem CID 110023458) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
PubChem CID110023458
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
SMILESCSCc1cc(C(=O)N2CCC(C(C)O)C2)ccc1F
InChIInChI=1S/C15H20FNO2S/c1-10(18)12-5-6-17(8-12)15(19)11-3-4-14(16)13(7-11)9-20-2/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3
InChIKeyUSEPEXJWTRCHGJ-UHFFFAOYSA-N
XLogP2.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[4-fluoro-3-(methylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119934365
(3S)-1-[4-fluoro-3-(methylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 124689198
(3-fluoro-4-methoxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627165
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124686378
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 112627290
(4-fluoro-3-sulfanylphenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 107037232
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(8-hydroxynaphthalen-2-yl)methanone
CID 166268507
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(1H-indol-5-yl)methanone
CID 112627387
1-[5-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-2,3-dihydroindol-1-yl]propan-1-one
CID 110023370
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone (CID 110023458) is [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is CSCc1cc(C(=O)N2CCC(C(C)O)C2)ccc1F.
What is the InChIKey of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
The InChIKey is USEPEXJWTRCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-10(18)12-5-6-17(8-12)15(19)11-3-4-14(16)13(7-11)9-20-2/h3-4,7,10,12,18H,5-6,8-9H2,1-2H3.
What are the key properties of [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone?
[4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone has a molecular weight of 297.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(methylsulfanylmethyl)phenyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110023458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).