2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium

C9H9S2+ — CID 134888102

IUPAC2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium
SMILESC1=CC=C2SCC[S+]=C2C=C1
InChIInChI=1S/C9H9S2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-5H,6-7H2/q+1
InChIKeyBGUHCBRUOMUOGZ-UHFFFAOYSA-N
MW181.31 g/mol
LogP2.00
Rot. Bonds

About 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium

2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium (PubChem CID 134888102) has the molecular formula C9H9S2+ and a molecular weight of 181.31 g/mol. Its IUPAC name is 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium.

Molecular Properties

Compound Name2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium
PubChem CID134888102
Molecular FormulaC9H9S2+
Molecular Weight181.31 g/mol
Exact Mass181.01
IUPAC Name2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium
SMILESC1=CC=C2SCC[S+]=C2C=C1
InChIInChI=1S/C9H9S2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-5H,6-7H2/q+1
InChIKeyBGUHCBRUOMUOGZ-UHFFFAOYSA-N
XLogP2.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium?
The IUPAC name of 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium (CID 134888102) is 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium.
What is the SMILES notation for 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium?
The canonical SMILES for 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium is C1=CC=C2SCC[S+]=C2C=C1.
What is the InChIKey of 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium?
The InChIKey is BGUHCBRUOMUOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9S2/c1-2-4-8-9(5-3-1)11-7-6-10-8/h1-5H,6-7H2/q+1.
What are the key properties of 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium?
2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium has a molecular weight of 181.31 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydrocyclohepta[b][1,4]dithiin-4-ium is sourced from PubChem (CID 134888102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).