1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol

C7H13F2NS — CID 170079552

IUPAC1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1C[C@H](F)[C@@H](F)[C@H]1C
InChIInChI=1S/C7H13F2NS/c1-4-7(9)6(8)3-10(4)5(2)11/h4-7,11H,3H2,1-2H3/t4-,5?,6+,7+/m1/s1
InChIKeyUQDUCNRZYOHICH-FYHJMYJVSA-N
MW181.25 g/mol
LogP1.64
Rot. Bonds1

About 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol

1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol (PubChem CID 170079552) has the molecular formula C7H13F2NS and a molecular weight of 181.25 g/mol. Its IUPAC name is 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol.

Molecular Properties

Compound Name1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol
PubChem CID170079552
Molecular FormulaC7H13F2NS
Molecular Weight181.25 g/mol
Exact Mass181.07
IUPAC Name1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol
SMILESCC(S)N1C[C@H](F)[C@@H](F)[C@H]1C
InChIInChI=1S/C7H13F2NS/c1-4-7(9)6(8)3-10(4)5(2)11/h4-7,11H,3H2,1-2H3/t4-,5?,6+,7+/m1/s1
InChIKeyUQDUCNRZYOHICH-FYHJMYJVSA-N
XLogP1.64
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol with MolForge

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Related Compounds

[(2S)-1-ethylpyrrolidin-2-yl]methanethiol
CID 45088079
1-[(3R)-3-fluoropyrrolidin-1-yl]ethanethiol
CID 135291662
4-Fluoro-1-propan-2-ylpyrrolidine-2-thiol
CID 138601914
1-(3-Fluoropyrrolidin-1-yl)ethanethiol
CID 147609436
1-(3,3-Difluoropyrrolidin-1-yl)ethanethiol
CID 148757677
4,4-Difluoro-1-methylpyrrolidine-2-thiol
CID 148828927
[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methanethiol
CID 156141546
(2S)-4,4-difluoro-1-methyl-2-(methylsulfanylmethyl)pyrrolidine
CID 156141652
4-Fluoro-1-methylpyrrolidine-2-carbothialdehyde
CID 164922305
(1-Methylpyrrolidin-2-yl)methyl thiohypofluorite
CID 166533870
(4S)-4-fluoro-1-methylpyrrolidine-3-thiol
CID 166799193
(1S)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanethiol
CID 173735358

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol?
The IUPAC name of 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol (CID 170079552) is 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol.
What is the SMILES notation for 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol?
The canonical SMILES for 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol is CC(S)N1C[C@H](F)[C@@H](F)[C@H]1C.
What is the InChIKey of 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol?
The InChIKey is UQDUCNRZYOHICH-FYHJMYJVSA-N. The full InChI is InChI=1S/C7H13F2NS/c1-4-7(9)6(8)3-10(4)5(2)11/h4-7,11H,3H2,1-2H3/t4-,5?,6+,7+/m1/s1.
What are the key properties of 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol?
1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol has a molecular weight of 181.25 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S)-3,4-difluoro-2-methylpyrrolidin-1-yl]ethanethiol is sourced from PubChem (CID 170079552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).