(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine

C12H22FNOS — CID 156061283

IUPAC(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine
SMILESCC(OCC1(CC1)CN2CC[C@@H](C2)F)SC
InChIInChI=1S/C12H22FNOS/c1-10(16-2)15-9-12(4-5-12)8-14-6-3-11(13)7-14/h10-11H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeySUVUNOCCHWKOMQ-DTIOYNMSSA-N
MW247.37 g/mol
LogP2.40
Rot. Bonds6

About (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine

(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine (PubChem CID 156061283) has the molecular formula C12H22FNOS and a molecular weight of 247.37 g/mol. Its IUPAC name is (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine
PubChem CID156061283
Molecular FormulaC12H22FNOS
Molecular Weight247.37 g/mol
Exact Mass247.14
IUPAC Name(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine
SMILESCC(OCC1(CC1)CN2CC[C@@H](C2)F)SC
InChIInChI=1S/C12H22FNOS/c1-10(16-2)15-9-12(4-5-12)8-14-6-3-11(13)7-14/h10-11H,3-9H2,1-2H3/t10?,11-/m0/s1
InChIKeySUVUNOCCHWKOMQ-DTIOYNMSSA-N
XLogP2.40
TPSA37.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity235

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(Ethoxymethyl)cyclopropyl]methyl]-3-fluoropyrrolidine
CID 164904090
3-Fluoro-1-[[1-(propoxymethyl)cyclopropyl]methyl]pyrrolidine
CID 169572965
(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine
CID 170424251
(3R)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine
CID 175614299
1-[[1-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]cyclopropyl]methoxy]ethanethiol
CID 175637060
(3R)-1-[[1-(ethoxymethyl)cyclopropyl]methyl]-3-fluoropyrrolidine
CID 175637081
1-Methyl-3-(1-methylsulfanylethoxymethyl)pyrrolidine
CID 146554316
(3S)-3-[[(2R)-3,3-dimethylthiiran-2-yl]oxymethyl]-1-methylpyrrolidine
CID 173857298
ethane;N-ethyl-N-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methylsulfanylethanamine
CID 176568579
N-ethyl-2-methylsulfanyl-N-[[1-(propan-2-yloxymethyl)cyclopropyl]methyl]ethanamine
CID 177033271
N-ethyl-N-[[1-(methoxymethyl)cyclopropyl]methyl]-2-methylsulfanylethanamine
CID 176568580

Frequently Asked Questions

What is the IUPAC name of (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine?
The IUPAC name of (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine (CID 156061283) is (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine?
The canonical SMILES for (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine is CC(OCC1(CC1)CN2CC[C@@H](C2)F)SC.
What is the InChIKey of (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine?
The InChIKey is SUVUNOCCHWKOMQ-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22FNOS/c1-10(16-2)15-9-12(4-5-12)8-14-6-3-11(13)7-14/h10-11H,3-9H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine?
(3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine has a molecular weight of 247.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-fluoro-1-[[1-(1-methylsulfanylethoxymethyl)cyclopropyl]methyl]pyrrolidine is sourced from PubChem (CID 156061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).