1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C8H15NO3S — CID 79404216

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3S/c1-13-3-2-8(12)9-4-6(10)7(11)5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+
InChIKeyZMDHTLBGARYHTN-KNVOCYPGSA-N
MW205.28 g/mol
LogP-0.70
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 79404216) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID79404216
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3S/c1-13-3-2-8(12)9-4-6(10)7(11)5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+
InChIKeyZMDHTLBGARYHTN-KNVOCYPGSA-N
XLogP-0.70
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 79404216) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is ZMDHTLBGARYHTN-KNVOCYPGSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-13-3-2-8(12)9-4-6(10)7(11)5-9/h6-7,10-11H,2-5H2,1H3/t6-,7+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 205.28 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 79404216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).