hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane

C6H9NO3S — CID 90880858

IUPAChydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane
SMILESCc1nc(C=S(C)(=O)O)co1
InChIInChI=1S/C6H9NO3S/c1-5-7-6(3-10-5)4-11(2,8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyQIFCHXZRAQDSRE-UHFFFAOYSA-N
MW175.21 g/mol
LogP0.52
Rot. Bonds1

About hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane

hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane (PubChem CID 90880858) has the molecular formula C6H9NO3S and a molecular weight of 175.21 g/mol. Its IUPAC name is hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane
PubChem CID90880858
Molecular FormulaC6H9NO3S
Molecular Weight175.21 g/mol
Exact Mass175.03
IUPAC Namehydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane
SMILESCc1nc(C=S(C)(=O)O)co1
InChIInChI=1S/C6H9NO3S/c1-5-7-6(3-10-5)4-11(2,8)9/h3-4H,1-2H3,(H,8,9)
InChIKeyQIFCHXZRAQDSRE-UHFFFAOYSA-N
XLogP0.52
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Dimethyloxazole
CID 138961
2-Methyl-4-(methylsulfonylmethyl)-1,3-oxazole
CID 21030977
4-(Ethylsulfonylmethyl)-2-methyl-1,3-oxazole
CID 21031001
Methanesulphonic acid 2-methyloxazol-4-ylmethyl ester
CID 86596672
(2-Methyl-1,3-oxazol-4-yl)methanethiol
CID 89009049
Trimethyl-[(4-methyl-1,3-oxazol-2-yl)-(trimethyl-lambda4-sulfanyl)methyl]-lambda4-sulfane
CID 89375391
2-(2-Ethylsulfanylethyl)-4-methyl-1,3-oxazole
CID 90339078
2,4-Dimethyl-1,3-oxazole;ethane
CID 91019230
(4-Methyl-1,3-oxazol-2-yl)methanethiol
CID 117186792
4-(Cyclopropylsulfonylmethyl)-2-methyl-1,3-oxazole
CID 122677822
4-Methyl-2-(1-methylsulfanylethyl)-1,3-oxazole
CID 123316182
4-(Methylsulfonylmethyl)-2-propan-2-yl-1,3-oxazole
CID 135295964

Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane?
The IUPAC name of hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane (CID 90880858) is hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane is Cc1nc(C=S(C)(=O)O)co1.
What is the InChIKey of hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane?
The InChIKey is QIFCHXZRAQDSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3S/c1-5-7-6(3-10-5)4-11(2,8)9/h3-4H,1-2H3,(H,8,9).
What are the key properties of hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane?
hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane has a molecular weight of 175.21 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-[(2-methyl-1,3-oxazol-4-yl)methylidene]-oxo-λ6-sulfane is sourced from PubChem (CID 90880858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).