2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C9H13NO3S2 — CID 62473645

IUPAC2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCS(=O)(=O)Cc1nc2c(s1)C(O)CCC2
InChIInChI=1S/C9H13NO3S2/c1-15(12,13)5-8-10-6-3-2-4-7(11)9(6)14-8/h7,11H,2-5H2,1H3
InChIKeyWYYZWXUZOFJYHH-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.06
Rot. Bonds2

About 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62473645) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62473645
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCS(=O)(=O)Cc1nc2c(s1)C(O)CCC2
InChIInChI=1S/C9H13NO3S2/c1-15(12,13)5-8-10-6-3-2-4-7(11)9(6)14-8/h7,11H,2-5H2,1H3
InChIKeyWYYZWXUZOFJYHH-UHFFFAOYSA-N
XLogP1.06
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62473645) is 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CS(=O)(=O)Cc1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is WYYZWXUZOFJYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-15(12,13)5-8-10-6-3-2-4-7(11)9(6)14-8/h7,11H,2-5H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 247.34 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62473645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).