3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine

C12H10N2S3 — CID 14451142

IUPAC3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine
SMILESc1csc(C2=NN=C(c3cccs3)CSC2)c1
InChIInChI=1S/C12H10N2S3/c1-3-11(16-5-1)9-7-15-8-10(14-13-9)12-4-2-6-17-12/h1-6H,7-8H2
InChIKeyRGSPCLMMYQFDDV-UHFFFAOYSA-N
MW278.43 g/mol
LogP3.75
Rot. Bonds2

About 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine

3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine (PubChem CID 14451142) has the molecular formula C12H10N2S3 and a molecular weight of 278.43 g/mol. Its IUPAC name is 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine.

Molecular Properties

Compound Name3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine
PubChem CID14451142
Molecular FormulaC12H10N2S3
Molecular Weight278.43 g/mol
Exact Mass278.00
IUPAC Name3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine
SMILESc1csc(C2=NN=C(c3cccs3)CSC2)c1
InChIInChI=1S/C12H10N2S3/c1-3-11(16-5-1)9-7-15-8-10(14-13-9)12-4-2-6-17-12/h1-6H,7-8H2
InChIKeyRGSPCLMMYQFDDV-UHFFFAOYSA-N
XLogP3.75
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine?
The IUPAC name of 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine (CID 14451142) is 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine.
What is the SMILES notation for 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine?
The canonical SMILES for 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine is c1csc(C2=NN=C(c3cccs3)CSC2)c1.
What is the InChIKey of 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine?
The InChIKey is RGSPCLMMYQFDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2S3/c1-3-11(16-5-1)9-7-15-8-10(14-13-9)12-4-2-6-17-12/h1-6H,7-8H2.
What are the key properties of 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine?
3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine has a molecular weight of 278.43 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dithiophen-2-yl-2,7-dihydro-1,4,5-thiadiazepine is sourced from PubChem (CID 14451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).