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

C12H18N2O3S3 — CID 66382076

IUPAC2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCS(=O)(=O)C1CSCCN1c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H18N2O3S3/c1-20(16,17)10-7-18-6-5-14(10)12-13-8-3-2-4-9(15)11(8)19-12/h9-10,15H,2-7H2,1H3
InChIKeyQMTMBMHWYUSENM-UHFFFAOYSA-N
MW334.49 g/mol
LogP1.44
Rot. Bonds2

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

2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 66382076) has the molecular formula C12H18N2O3S3 and a molecular weight of 334.49 g/mol. Its IUPAC name is 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID66382076
Molecular FormulaC12H18N2O3S3
Molecular Weight334.49 g/mol
Exact Mass334.05
IUPAC Name2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCS(=O)(=O)C1CSCCN1c1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H18N2O3S3/c1-20(16,17)10-7-18-6-5-14(10)12-13-8-3-2-4-9(15)11(8)19-12/h9-10,15H,2-7H2,1H3
InChIKeyQMTMBMHWYUSENM-UHFFFAOYSA-N
XLogP1.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 66382076) is 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CS(=O)(=O)C1CSCCN1c1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is QMTMBMHWYUSENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S3/c1-20(16,17)10-7-18-6-5-14(10)12-13-8-3-2-4-9(15)11(8)19-12/h9-10,15H,2-7H2,1H3.
What are the key properties of 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 334.49 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylthiomorpholin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 66382076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).