(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

C10H17NO2S2 — CID 134931774

IUPAC(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC(C)(C)[C@@H](O)CC(=O)N1CCSC1=S
InChIInChI=1S/C10H17NO2S2/c1-10(2,3)7(12)6-8(13)11-4-5-15-9(11)14/h7,12H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyZFFKOULZGALCGK-ZETCQYMHSA-N
MW247.38 g/mol
LogP1.64
Rot. Bonds2

About (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one

(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (PubChem CID 134931774) has the molecular formula C10H17NO2S2 and a molecular weight of 247.38 g/mol. Its IUPAC name is (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
PubChem CID134931774
Molecular FormulaC10H17NO2S2
Molecular Weight247.38 g/mol
Exact Mass247.07
IUPAC Name(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one
SMILESCC(C)(C)[C@@H](O)CC(=O)N1CCSC1=S
InChIInChI=1S/C10H17NO2S2/c1-10(2,3)7(12)6-8(13)11-4-5-15-9(11)14/h7,12H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyZFFKOULZGALCGK-ZETCQYMHSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.64
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 (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The IUPAC name of (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one (CID 134931774) is (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one.
What is the SMILES notation for (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The canonical SMILES for (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is CC(C)(C)[C@@H](O)CC(=O)N1CCSC1=S.
What is the InChIKey of (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
The InChIKey is ZFFKOULZGALCGK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO2S2/c1-10(2,3)7(12)6-8(13)11-4-5-15-9(11)14/h7,12H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one?
(3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one has a molecular weight of 247.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-4,4-dimethyl-1-(2-sulfanylidene-1,3-thiazolidin-3-yl)pentan-1-one is sourced from PubChem (CID 134931774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).