3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole

C14H9NS3 — CID 173165386

IUPAC3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole
SMILESc1ccc2c(c1)SC(c1nsc3ccccc13)S2
InChIInChI=1S/C14H9NS3/c1-2-6-10-9(5-1)13(15-18-10)14-16-11-7-3-4-8-12(11)17-14/h1-8,14H
InChIKeyKSGINOMPLQVVCV-UHFFFAOYSA-N
MW287.43 g/mol
LogP5.19
Rot. Bonds1

About 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole

3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole (PubChem CID 173165386) has the molecular formula C14H9NS3 and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole
PubChem CID173165386
Molecular FormulaC14H9NS3
Molecular Weight287.43 g/mol
Exact Mass286.99
IUPAC Name3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole
SMILESc1ccc2c(c1)SC(c1nsc3ccccc13)S2
InChIInChI=1S/C14H9NS3/c1-2-6-10-9(5-1)13(15-18-10)14-16-11-7-3-4-8-12(11)17-14/h1-8,14H
InChIKeyKSGINOMPLQVVCV-UHFFFAOYSA-N
XLogP5.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.43
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole?
The IUPAC name of 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole (CID 173165386) is 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole.
What is the SMILES notation for 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole?
The canonical SMILES for 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole is c1ccc2c(c1)SC(c1nsc3ccccc13)S2.
What is the InChIKey of 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole?
The InChIKey is KSGINOMPLQVVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NS3/c1-2-6-10-9(5-1)13(15-18-10)14-16-11-7-3-4-8-12(11)17-14/h1-8,14H.
What are the key properties of 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole?
3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole has a molecular weight of 287.43 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodithiol-2-yl)-1,2-benzothiazole is sourced from PubChem (CID 173165386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).