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

C11H15NOS3 — CID 79966843

IUPAC2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(C3CSCCS3)sc21
InChIInChI=1S/C11H15NOS3/c13-8-3-1-2-7-10(8)16-11(12-7)9-6-14-4-5-15-9/h8-9,13H,1-6H2
InChIKeyIIXHEBBTDMXCNP-UHFFFAOYSA-N
MW273.45 g/mol
LogP3.03
Rot. Bonds1

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

2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 79966843) has the molecular formula C11H15NOS3 and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID79966843
Molecular FormulaC11H15NOS3
Molecular Weight273.45 g/mol
Exact Mass273.03
IUPAC Name2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESOC1CCCc2nc(C3CSCCS3)sc21
InChIInChI=1S/C11H15NOS3/c13-8-3-1-2-7-10(8)16-11(12-7)9-6-14-4-5-15-9/h8-9,13H,1-6H2
InChIKeyIIXHEBBTDMXCNP-UHFFFAOYSA-N
XLogP3.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 79966843) is 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is OC1CCCc2nc(C3CSCCS3)sc21.
What is the InChIKey of 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is IIXHEBBTDMXCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS3/c13-8-3-1-2-7-10(8)16-11(12-7)9-6-14-4-5-15-9/h8-9,13H,1-6H2.
What are the key properties of 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 273.45 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 79966843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).