[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol

C6H13NO3S2 — CID 86584851

IUPAC[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1CO
InChIInChI=1S/C6H13NO3S2/c1-12(9,10)7-3-6(11)2-5(7)4-8/h5-6,8,11H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyDPPHBCAKKBOOQM-NTSWFWBYSA-N
MW211.31 g/mol
LogP-0.69
Rot. Bonds2

About [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol

[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol (PubChem CID 86584851) has the molecular formula C6H13NO3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol
PubChem CID86584851
Molecular FormulaC6H13NO3S2
Molecular Weight211.31 g/mol
Exact Mass211.03
IUPAC Name[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol
SMILESCS(=O)(=O)N1C[C@H](S)C[C@H]1CO
InChIInChI=1S/C6H13NO3S2/c1-12(9,10)7-3-6(11)2-5(7)4-8/h5-6,8,11H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyDPPHBCAKKBOOQM-NTSWFWBYSA-N
XLogP-0.69
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol (CID 86584851) is [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol is CS(=O)(=O)N1C[C@H](S)C[C@H]1CO.
What is the InChIKey of [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol?
The InChIKey is DPPHBCAKKBOOQM-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H13NO3S2/c1-12(9,10)7-3-6(11)2-5(7)4-8/h5-6,8,11H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol?
[(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol has a molecular weight of 211.31 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-methylsulfonyl-4-sulfanylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 86584851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).