1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

C9H16FNO4S2 — CID 168713257

IUPAC1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSCC[C@@H](CO)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H16FNO4S2/c1-16-3-2-7(6-12)11-5-8(4-9(11)13)17(10,14)15/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyLOYPRMRDEBRAON-JAMMHHFISA-N
MW285.36 g/mol
LogP0.00
Rot. Bonds6

About 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713257) has the molecular formula C9H16FNO4S2 and a molecular weight of 285.36 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713257
Molecular FormulaC9H16FNO4S2
Molecular Weight285.36 g/mol
Exact Mass285.05
IUPAC Name1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCSCC[C@@H](CO)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C9H16FNO4S2/c1-16-3-2-7(6-12)11-5-8(4-9(11)13)17(10,14)15/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1
InChIKeyLOYPRMRDEBRAON-JAMMHHFISA-N
XLogP0.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713257) is 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is CSCC[C@@H](CO)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is LOYPRMRDEBRAON-JAMMHHFISA-N. The full InChI is InChI=1S/C9H16FNO4S2/c1-16-3-2-7(6-12)11-5-8(4-9(11)13)17(10,14)15/h7-8,12H,2-6H2,1H3/t7-,8?/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 285.36 g/mol, XLogP of 0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).