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

C11H11NO2S2 — CID 91807577

IUPAChydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane
SMILESCS(=O)(O)=C(c1ccccc1)c1nccs1
InChIInChI=1S/C11H11NO2S2/c1-16(13,14)10(11-12-7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14)
InChIKeyCGSXDGWJWSOSGL-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.10
Rot. Bonds2

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

hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane (PubChem CID 91807577) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane.

Molecular Properties

Compound Namehydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane
PubChem CID91807577
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Namehydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane
SMILESCS(=O)(O)=C(c1ccccc1)c1nccs1
InChIInChI=1S/C11H11NO2S2/c1-16(13,14)10(11-12-7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14)
InChIKeyCGSXDGWJWSOSGL-UHFFFAOYSA-N
XLogP2.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane?
The IUPAC name of hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane (CID 91807577) is hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane.
What is the SMILES notation for hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane?
The canonical SMILES for hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane is CS(=O)(O)=C(c1ccccc1)c1nccs1.
What is the InChIKey of hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane?
The InChIKey is CGSXDGWJWSOSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-16(13,14)10(11-12-7-8-15-11)9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14).
What are the key properties of hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane?
hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane has a molecular weight of 253.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-methyl-oxo-[phenyl(1,3-thiazol-2-yl)methylidene]-λ6-sulfane is sourced from PubChem (CID 91807577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).