(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate

C11H10ClNO4S — CID 159122064

IUPAC(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate
SMILES[NH2+]=C1C=CC(=C2C=CSC=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H9NS.ClHO4/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2-1(3,4)5/h1-8,12H;(H,2,3,4,5)
InChIKeyHDOJEJUVBMHXPN-UHFFFAOYSA-N
MW287.72 g/mol
LogP-3.37
Rot. Bonds

About (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate

(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate (PubChem CID 159122064) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate.

Molecular Properties

Compound Name(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate
PubChem CID159122064
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate
SMILES[NH2+]=C1C=CC(=C2C=CSC=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C11H9NS.ClHO4/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2-1(3,4)5/h1-8,12H;(H,2,3,4,5)
InChIKeyHDOJEJUVBMHXPN-UHFFFAOYSA-N
XLogP-3.37
TPSA117.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 5-3.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate?
The IUPAC name of (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate (CID 159122064) is (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate.
What is the SMILES notation for (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate?
The canonical SMILES for (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate is [NH2+]=C1C=CC(=C2C=CSC=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate?
The InChIKey is HDOJEJUVBMHXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS.ClHO4/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;2-1(3,4)5/h1-8,12H;(H,2,3,4,5).
What are the key properties of (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate?
(4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate has a molecular weight of 287.72 g/mol, XLogP of -3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-thiopyran-4-ylidenecyclohexa-2,5-dien-1-ylidene)azanium perchlorate is sourced from PubChem (CID 159122064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).