3-(hydroxymethyl)-1,3-benzothiazole-2-thione

C8H7NOS2 — CID 854167

IUPAC3-(hydroxymethyl)-1,3-benzothiazole-2-thione
SMILESOCn1c(=S)sc2ccccc21
InChIInChI=1S/C8H7NOS2/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2
InChIKeySDMPSCVFJMUEOS-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.38
Rot. Bonds1

About 3-(hydroxymethyl)-1,3-benzothiazole-2-thione

3-(hydroxymethyl)-1,3-benzothiazole-2-thione (PubChem CID 854167) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-(hydroxymethyl)-1,3-benzothiazole-2-thione
PubChem CID854167
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name3-(hydroxymethyl)-1,3-benzothiazole-2-thione
SMILESOCn1c(=S)sc2ccccc21
InChIInChI=1S/C8H7NOS2/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2
InChIKeySDMPSCVFJMUEOS-UHFFFAOYSA-N
XLogP2.38
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1,3-benzothiazole-2-thione?
The IUPAC name of 3-(hydroxymethyl)-1,3-benzothiazole-2-thione (CID 854167) is 3-(hydroxymethyl)-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-(hydroxymethyl)-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-(hydroxymethyl)-1,3-benzothiazole-2-thione is OCn1c(=S)sc2ccccc21.
What is the InChIKey of 3-(hydroxymethyl)-1,3-benzothiazole-2-thione?
The InChIKey is SDMPSCVFJMUEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c10-5-9-6-3-1-2-4-7(6)12-8(9)11/h1-4,10H,5H2.
What are the key properties of 3-(hydroxymethyl)-1,3-benzothiazole-2-thione?
3-(hydroxymethyl)-1,3-benzothiazole-2-thione has a molecular weight of 197.28 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1,3-benzothiazole-2-thione is sourced from PubChem (CID 854167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).