(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate

C14H10ClNO4S2 — CID 134909932

IUPAC(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)SN=C1c1ccccc1
InChIInChI=1S/C14H10ClNO4S2/c17-15(18,19)20-22-13(11-7-3-1-4-8-11)16-21-14(22)12-9-5-2-6-10-12/h1-10H
InChIKeyQHLMVLRZKPDACL-UHFFFAOYSA-N
MW355.82 g/mol
LogP0.37
Rot. Bonds4

About (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate

(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate (PubChem CID 134909932) has the molecular formula C14H10ClNO4S2 and a molecular weight of 355.82 g/mol. Its IUPAC name is (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate.

Molecular Properties

Compound Name(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate
PubChem CID134909932
Molecular FormulaC14H10ClNO4S2
Molecular Weight355.82 g/mol
Exact Mass354.97
IUPAC Name(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate
SMILES[O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)SN=C1c1ccccc1
InChIInChI=1S/C14H10ClNO4S2/c17-15(18,19)20-22-13(11-7-3-1-4-8-11)16-21-14(22)12-9-5-2-6-10-12/h1-10H
InChIKeyQHLMVLRZKPDACL-UHFFFAOYSA-N
XLogP0.37
TPSA90.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate?
The IUPAC name of (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate (CID 134909932) is (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate.
What is the SMILES notation for (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate?
The canonical SMILES for (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate is [O-][Cl+3]([O-])([O-])OS1=C(c2ccccc2)SN=C1c1ccccc1.
What is the InChIKey of (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate?
The InChIKey is QHLMVLRZKPDACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S2/c17-15(18,19)20-22-13(11-7-3-1-4-8-11)16-21-14(22)12-9-5-2-6-10-12/h1-10H.
What are the key properties of (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate?
(3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate has a molecular weight of 355.82 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diphenyl-1,4λ4-dithia-2-azacyclopenta-2,4-dien-4-yl) perchlorate is sourced from PubChem (CID 134909932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).