4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one

C7H13NO2S — CID 84767001

IUPAC4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC(C)N1C(=O)SCC1CO
InChIInChI=1S/C7H13NO2S/c1-5(2)8-6(3-9)4-11-7(8)10/h5-6,9H,3-4H2,1-2H3
InChIKeyDDQDCPUBCMVNLN-UHFFFAOYSA-N
MW175.25 g/mol
LogP0.92
Rot. Bonds2

About 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one

4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one (PubChem CID 84767001) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one
PubChem CID84767001
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one
SMILESCC(C)N1C(=O)SCC1CO
InChIInChI=1S/C7H13NO2S/c1-5(2)8-6(3-9)4-11-7(8)10/h5-6,9H,3-4H2,1-2H3
InChIKeyDDQDCPUBCMVNLN-UHFFFAOYSA-N
XLogP0.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Methyl-1,3-thiazolidin-4-yl)methanol
CID 13419603
4(R)-hydroxymethyl-3-methyl-1,3-thiazolidine
CID 13419604
[(4R)-3,3-dimethyl-1,3-thiazolidin-3-ium-4-yl]methanol
CID 15052250
(3,3-Dimethyl-1,3-thiazolidin-3-ium-4-yl)methanol
CID 19799085
1-[4-(Hydroxymethyl)-2,2-dimethyl-1,3-thiazolidin-3-yl]propan-1-one
CID 20648621
1-[4-(Hydroxymethyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 20648622
(2,2,3-Trimethyl-1,3-thiazolidin-4-yl)methanol
CID 20699078
Carbanide;methyl 4-(dihydroxymethyl)-1,3-thiazolidin-2-ide-3-carboxylate;yttrium
CID 59870089
2-Tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid
CID 118192998
(2R)-2-tert-butyl-4-(hydroxymethyl)-1,3-thiazolidine-3-carboxylic acid
CID 118193001
3-[(2S)-1-hydroxypropan-2-yl]-1,3-thiazolidin-2-one
CID 140984584
3-(1-Hydroxyethyl)-4,5-dimethyl-1,3-thiazolidin-2-one
CID 141150519

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one (CID 84767001) is 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one is CC(C)N1C(=O)SCC1CO.
What is the InChIKey of 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one?
The InChIKey is DDQDCPUBCMVNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-5(2)8-6(3-9)4-11-7(8)10/h5-6,9H,3-4H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one?
4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one has a molecular weight of 175.25 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-propan-2-yl-1,3-thiazolidin-2-one is sourced from PubChem (CID 84767001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).