(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol

C7H11NO2S — CID 163525054

IUPAC(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
SMILESC[C@@H](Cc1cscn1)C(O)O
InChIInChI=1S/C7H11NO2S/c1-5(7(9)10)2-6-3-11-4-8-6/h3-5,7,9-10H,2H2,1H3/t5-/m0/s1
InChIKeyDOANQGFBVAIXEM-YFKPBYRVSA-N
MW173.24 g/mol
LogP0.63
Rot. Bonds3

About (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol

(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol (PubChem CID 163525054) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
PubChem CID163525054
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol
SMILESC[C@@H](Cc1cscn1)C(O)O
InChIInChI=1S/C7H11NO2S/c1-5(7(9)10)2-6-3-11-4-8-6/h3-5,7,9-10H,2H2,1H3/t5-/m0/s1
InChIKeyDOANQGFBVAIXEM-YFKPBYRVSA-N
XLogP0.63
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-methyl-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 69472054
2-methyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 76657349
2-methyl-N-propan-2-yl-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62530688
2-methyl-N-(2-methylpropyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 62529899
(3S)-3-[[(2S)-2-methyl-3-(1,3-thiazol-4-yl)propyl]amino]butan-2-one
CID 143406082
2-amino-4,4-dimethyl-1-(1,3-thiazol-4-yl)pentan-3-one
CID 155459923
methyl (2S)-2-amino-3-(1,3-thiazol-4-yl)propanoate;dihydrochloride
CID 70073965
3,3-dimethyl-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139092
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
4-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-thiazole
CID 83142562
2,2,4-trimethyl-1-(1,3-thiazol-4-ylmethylamino)pentan-3-ol
CID 115763821
3,3-dimethyl-N-(2-methylpropyl)-2-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 83139055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol?
The IUPAC name of (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol (CID 163525054) is (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol.
What is the SMILES notation for (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol?
The canonical SMILES for (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol is C[C@@H](Cc1cscn1)C(O)O.
What is the InChIKey of (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol?
The InChIKey is DOANQGFBVAIXEM-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-5(7(9)10)2-6-3-11-4-8-6/h3-5,7,9-10H,2H2,1H3/t5-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol?
(2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol has a molecular weight of 173.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(1,3-thiazol-4-yl)propane-1,1-diol is sourced from PubChem (CID 163525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).