(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol

C8H16FNOS — CID 140545342

IUPAC(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSCCF)[C@H](O)C1
InChIInChI=1S/C8H16FNOS/c1-10-4-7(8(11)5-10)6-12-3-2-9/h7-8,11H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyVQRUACWPDOMGRR-JGVFFNPUSA-N
MW193.29 g/mol
LogP0.61
Rot. Bonds4

About (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol

(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol (PubChem CID 140545342) has the molecular formula C8H16FNOS and a molecular weight of 193.29 g/mol. Its IUPAC name is (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
PubChem CID140545342
Molecular FormulaC8H16FNOS
Molecular Weight193.29 g/mol
Exact Mass193.09
IUPAC Name(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol
SMILESCN1C[C@@H](CSCCF)[C@H](O)C1
InChIInChI=1S/C8H16FNOS/c1-10-4-7(8(11)5-10)6-12-3-2-9/h7-8,11H,2-6H2,1H3/t7-,8+/m0/s1
InChIKeyVQRUACWPDOMGRR-JGVFFNPUSA-N
XLogP0.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-1-ethyl-4-(2-fluoroethylsulfanylmethyl)pyrrolidin-3-ol
CID 145736765
1-Fluoro-3-[3-(methylsulfanyl)pyrrolidin-1-yl]propan-2-ol
CID 165787418
(3R,4S)-4-(propan-2-ylsulfanylmethyl)pyrrolidin-3-ol
CID 11241304
(3R,4S)-4-((Butylthio)methyl)pyrrolidin-3-ol
CID 11264610
(3R,4S)-4-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 11435786
[(4R)-3-methyl-2-(2-methylpropyl)-1,3-thiazolidin-4-yl]methanol
CID 15052279
4-(Butylsulfanylmethyl)pyrrolidin-3-ol
CID 72775478
4-(Propylsulfanylmethyl)pyrrolidin-3-ol
CID 72960878
(4S)-1-chloro-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 88953170
(3R,4S)-1-methyl-4-(methylsulfanylmethyl)pyrrolidin-3-ol
CID 137551292
(3R,4S)-1-methyl-4-(propylsulfanylmethyl)pyrrolidin-3-ol
CID 140507735
(3R,4S)-4-(butylsulfanylmethyl)-1-methylpyrrolidin-3-ol
CID 140507736

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol (CID 140545342) is (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol is CN1C[C@@H](CSCCF)[C@H](O)C1.
What is the InChIKey of (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
The InChIKey is VQRUACWPDOMGRR-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16FNOS/c1-10-4-7(8(11)5-10)6-12-3-2-9/h7-8,11H,2-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol?
(3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol has a molecular weight of 193.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-fluoroethylsulfanylmethyl)-1-methylpyrrolidin-3-ol is sourced from PubChem (CID 140545342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).