(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

C8H13NO2S2 — CID 134931460

IUPAC(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC[C@@H](O)CC(=O)N1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-2-6(10)5-7(11)9-3-4-13-8(9)12/h6,10H,2-5H2,1H3/t6-/m1/s1
InChIKeyHKHORKLZNLWHFY-ZCFIWIBFSA-N
MW219.33 g/mol
LogP1.01
Rot. Bonds3

About (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (PubChem CID 134931460) has the molecular formula C8H13NO2S2 and a molecular weight of 219.33 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
PubChem CID134931460
Molecular FormulaC8H13NO2S2
Molecular Weight219.33 g/mol
Exact Mass219.04
IUPAC Name(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC[C@@H](O)CC(=O)N1CCSC1=S
InChIInChI=1S/C8H13NO2S2/c1-2-6(10)5-7(11)9-3-4-13-8(9)12/h6,10H,2-5H2,1H3/t6-/m1/s1
InChIKeyHKHORKLZNLWHFY-ZCFIWIBFSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.01
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 (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The IUPAC name of (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (CID 134931460) is (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.
What is the SMILES notation for (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The canonical SMILES for (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is CC[C@@H](O)CC(=O)N1CCSC1=S.
What is the InChIKey of (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The InChIKey is HKHORKLZNLWHFY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO2S2/c1-2-6(10)5-7(11)9-3-4-13-8(9)12/h6,10H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
(3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one has a molecular weight of 219.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is sourced from PubChem (CID 134931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).