(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

C8H13NO2S2 — CID 101257343

IUPAC(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESC[C@H](O)[C@@H](C)C(=O)N1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-5(6(2)10)7(11)9-3-4-13-8(9)12/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyJIASBJIEYOFASE-RITPCOANSA-N
MW219.33 g/mol
LogP0.86
Rot. Bonds2

About (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one

(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (PubChem CID 101257343) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
PubChem CID101257343
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one
SMILESC[C@H](O)[C@@H](C)C(=O)N1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-5(6(2)10)7(11)9-3-4-13-8(9)12/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyJIASBJIEYOFASE-RITPCOANSA-N
XLogP0.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The IUPAC name of (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one (CID 101257343) is (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The canonical SMILES for (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is C[C@H](O)[C@@H](C)C(=O)N1CCSC1=S.
What is the InChIKey of (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
The InChIKey is JIASBJIEYOFASE-RITPCOANSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-5(6(2)10)7(11)9-3-4-13-8(9)12/h5-6,10H,3-4H2,1-2H3/t5-,6+/m1/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one?
(2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one has a molecular weight of 219.33 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-methyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)butan-1-one is sourced from PubChem (CID 101257343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).