3-(4-bromophenyl)-1,5,3-dithiazonane

C12H16BrNS2 — CID 122227463

IUPAC3-(4-bromophenyl)-1,5,3-dithiazonane
SMILESBrc1ccc(N2CSCCCCSC2)cc1
InChIInChI=1S/C12H16BrNS2/c13-11-3-5-12(6-4-11)14-9-15-7-1-2-8-16-10-14/h3-6H,1-2,7-10H2
InChIKeyTYXDNNMLYNTRBQ-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.43
Rot. Bonds1

About 3-(4-bromophenyl)-1,5,3-dithiazonane

3-(4-bromophenyl)-1,5,3-dithiazonane (PubChem CID 122227463) has the molecular formula C12H16BrNS2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1,5,3-dithiazonane.

Molecular Properties

Compound Name3-(4-bromophenyl)-1,5,3-dithiazonane
PubChem CID122227463
Molecular FormulaC12H16BrNS2
Molecular Weight318.30 g/mol
Exact Mass316.99
IUPAC Name3-(4-bromophenyl)-1,5,3-dithiazonane
SMILESBrc1ccc(N2CSCCCCSC2)cc1
InChIInChI=1S/C12H16BrNS2/c13-11-3-5-12(6-4-11)14-9-15-7-1-2-8-16-10-14/h3-6H,1-2,7-10H2
InChIKeyTYXDNNMLYNTRBQ-UHFFFAOYSA-N
XLogP4.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1,5,3-dithiazonane?
The IUPAC name of 3-(4-bromophenyl)-1,5,3-dithiazonane (CID 122227463) is 3-(4-bromophenyl)-1,5,3-dithiazonane.
What is the SMILES notation for 3-(4-bromophenyl)-1,5,3-dithiazonane?
The canonical SMILES for 3-(4-bromophenyl)-1,5,3-dithiazonane is Brc1ccc(N2CSCCCCSC2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1,5,3-dithiazonane?
The InChIKey is TYXDNNMLYNTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS2/c13-11-3-5-12(6-4-11)14-9-15-7-1-2-8-16-10-14/h3-6H,1-2,7-10H2.
What are the key properties of 3-(4-bromophenyl)-1,5,3-dithiazonane?
3-(4-bromophenyl)-1,5,3-dithiazonane has a molecular weight of 318.30 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1,5,3-dithiazonane is sourced from PubChem (CID 122227463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).