5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

C12H12ClN3O2S2 — CID 9418035

IUPAC5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)s1
InChIInChI=1S/C12H12ClN3O2S2/c13-8-4-7(6-19-12-16-15-11(14)20-12)5-9-10(8)18-3-1-2-17-9/h4-5H,1-3,6H2,(H2,14,15)
InChIKeyBAUMRDAYACYXAK-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.23
Rot. Bonds3

About 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 9418035) has the molecular formula C12H12ClN3O2S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID9418035
Molecular FormulaC12H12ClN3O2S2
Molecular Weight329.83 g/mol
Exact Mass329.01
IUPAC Name5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)s1
InChIInChI=1S/C12H12ClN3O2S2/c13-8-4-7(6-19-12-16-15-11(14)20-12)5-9-10(8)18-3-1-2-17-9/h4-5H,1-3,6H2,(H2,14,15)
InChIKeyBAUMRDAYACYXAK-UHFFFAOYSA-N
XLogP3.23
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 9418035) is 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cc(Cl)c3c(c2)OCCCO3)s1.
What is the InChIKey of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BAUMRDAYACYXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S2/c13-8-4-7(6-19-12-16-15-11(14)20-12)5-9-10(8)18-3-1-2-17-9/h4-5H,1-3,6H2,(H2,14,15).
What are the key properties of 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 329.83 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9418035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).