2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial

C9H11NOS2 — CID 145337837

IUPAC2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial
SMILESOC1c2ncsc2CCC1CC=S
InChIInChI=1S/C9H11NOS2/c11-9-6(3-4-12)1-2-7-8(9)10-5-13-7/h4-6,9,11H,1-3H2
InChIKeyHOYNFEDCRYWLGK-UHFFFAOYSA-N
MW213.33 g/mol
LogP2.13
Rot. Bonds2

About 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial

2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial (PubChem CID 145337837) has the molecular formula C9H11NOS2 and a molecular weight of 213.33 g/mol. Its IUPAC name is 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial.

Molecular Properties

Compound Name2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial
PubChem CID145337837
Molecular FormulaC9H11NOS2
Molecular Weight213.33 g/mol
Exact Mass213.03
IUPAC Name2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial
SMILESOC1c2ncsc2CCC1CC=S
InChIInChI=1S/C9H11NOS2/c11-9-6(3-4-12)1-2-7-8(9)10-5-13-7/h4-6,9,11H,1-3H2
InChIKeyHOYNFEDCRYWLGK-UHFFFAOYSA-N
XLogP2.13
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial?
The IUPAC name of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial (CID 145337837) is 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial.
What is the SMILES notation for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial?
The canonical SMILES for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial is OC1c2ncsc2CCC1CC=S.
What is the InChIKey of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial?
The InChIKey is HOYNFEDCRYWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NOS2/c11-9-6(3-4-12)1-2-7-8(9)10-5-13-7/h4-6,9,11H,1-3H2.
What are the key properties of 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial?
2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial has a molecular weight of 213.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)ethanethial is sourced from PubChem (CID 145337837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).