5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole

C9H13FN2S2 — CID 70806725

IUPAC5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole
SMILESF[C@H]1CCN(CCSc2cncs2)C1
InChIInChI=1S/C9H13FN2S2/c10-8-1-2-12(6-8)3-4-13-9-5-11-7-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1
InChIKeyALYLDBBMFUNESV-QMMMGPOBSA-N
MW232.35 g/mol
LogP2.28
Rot. Bonds4

About 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole

5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole (PubChem CID 70806725) has the molecular formula C9H13FN2S2 and a molecular weight of 232.35 g/mol. Its IUPAC name is 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole
PubChem CID70806725
Molecular FormulaC9H13FN2S2
Molecular Weight232.35 g/mol
Exact Mass232.05
IUPAC Name5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole
SMILESF[C@H]1CCN(CCSc2cncs2)C1
InChIInChI=1S/C9H13FN2S2/c10-8-1-2-12(6-8)3-4-13-9-5-11-7-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1
InChIKeyALYLDBBMFUNESV-QMMMGPOBSA-N
XLogP2.28
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole?
The IUPAC name of 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole (CID 70806725) is 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole.
What is the SMILES notation for 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole?
The canonical SMILES for 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole is F[C@H]1CCN(CCSc2cncs2)C1.
What is the InChIKey of 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole?
The InChIKey is ALYLDBBMFUNESV-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13FN2S2/c10-8-1-2-12(6-8)3-4-13-9-5-11-7-14-9/h5,7-8H,1-4,6H2/t8-/m0/s1.
What are the key properties of 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole?
5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole has a molecular weight of 232.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole is sourced from PubChem (CID 70806725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).