2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine

C10H11NS2 — CID 89138477

IUPAC2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine
SMILESC=C1SCCNc2ccccc2S1
InChIInChI=1S/C10H11NS2/c1-8-12-7-6-11-9-4-2-3-5-10(9)13-8/h2-5,11H,1,6-7H2
InChIKeyAUNRWHQODRACIK-UHFFFAOYSA-N
MW209.34 g/mol
LogP3.41
Rot. Bonds

About 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine

2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine (PubChem CID 89138477) has the molecular formula C10H11NS2 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine.

Molecular Properties

Compound Name2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine
PubChem CID89138477
Molecular FormulaC10H11NS2
Molecular Weight209.34 g/mol
Exact Mass209.03
IUPAC Name2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine
SMILESC=C1SCCNc2ccccc2S1
InChIInChI=1S/C10H11NS2/c1-8-12-7-6-11-9-4-2-3-5-10(9)13-8/h2-5,11H,1,6-7H2
InChIKeyAUNRWHQODRACIK-UHFFFAOYSA-N
XLogP3.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine?
The IUPAC name of 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine (CID 89138477) is 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine.
What is the SMILES notation for 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine?
The canonical SMILES for 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine is C=C1SCCNc2ccccc2S1.
What is the InChIKey of 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine?
The InChIKey is AUNRWHQODRACIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS2/c1-8-12-7-6-11-9-4-2-3-5-10(9)13-8/h2-5,11H,1,6-7H2.
What are the key properties of 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine?
2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine has a molecular weight of 209.34 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-5,6-dihydro-4H-1,3,6-benzodithiazocine is sourced from PubChem (CID 89138477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).