2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine

C10H7NS2 — CID 56687846

IUPAC2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine
SMILESNc1ccc2c3c(cccc13)SS2
InChIInChI=1S/C10H7NS2/c11-7-4-5-9-10-6(7)2-1-3-8(10)12-13-9/h1-5H,11H2
InChIKeyLFPSRSQEEVITMR-UHFFFAOYSA-N
MW205.31 g/mol
LogP3.53
Rot. Bonds

About 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine

2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine (PubChem CID 56687846) has the molecular formula C10H7NS2 and a molecular weight of 205.31 g/mol. Its IUPAC name is 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine.

Molecular Properties

Compound Name2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine
PubChem CID56687846
Molecular FormulaC10H7NS2
Molecular Weight205.31 g/mol
Exact Mass205.00
IUPAC Name2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine
SMILESNc1ccc2c3c(cccc13)SS2
InChIInChI=1S/C10H7NS2/c11-7-4-5-9-10-6(7)2-1-3-8(10)12-13-9/h1-5H,11H2
InChIKeyLFPSRSQEEVITMR-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine?
The IUPAC name of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine (CID 56687846) is 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine.
What is the SMILES notation for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine?
The canonical SMILES for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine is Nc1ccc2c3c(cccc13)SS2.
What is the InChIKey of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine?
The InChIKey is LFPSRSQEEVITMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS2/c11-7-4-5-9-10-6(7)2-1-3-8(10)12-13-9/h1-5H,11H2.
What are the key properties of 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine?
2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine has a molecular weight of 205.31 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dithiatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-amine is sourced from PubChem (CID 56687846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).