kappa-H3(Cat-EDT-TTF)2

C24H15O4S12 — CID 70679329

IUPAC—
SMILESOc1cc2c(cc1O)SC(=C1SC3=C(SCCS3)S1)S2.[O-]c1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2
InChIInChI=1S/C12H8O2S6.C12H7O2S6/c2*13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2;3-4H,1-2H2,(H-,13,14)
InChIKeyJYQKYEKPOKJHHW-UHFFFAOYSA-N
MW752.18 g/mol
LogP10.31
Rot. Bonds1

About kappa-H3(Cat-EDT-TTF)2

kappa-H3(Cat-EDT-TTF)2 (PubChem CID 70679329) has the molecular formula C24H15O4S12 and a molecular weight of 752.18 g/mol.

Molecular Properties

Compound Namekappa-H3(Cat-EDT-TTF)2
PubChem CID70679329
Molecular FormulaC24H15O4S12
Molecular Weight752.18 g/mol
Exact Mass750.76
IUPAC Name—
SMILESOc1cc2c(cc1O)SC(=C1SC3=C(SCCS3)S1)S2.[O-]c1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2
InChIInChI=1S/C12H8O2S6.C12H7O2S6/c2*13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2;3-4H,1-2H2,(H-,13,14)
InChIKeyJYQKYEKPOKJHHW-UHFFFAOYSA-N
XLogP10.31
TPSA83.75 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.18
LogP ≤ 510.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of kappa-H3(Cat-EDT-TTF)2?
The IUPAC name of kappa-H3(Cat-EDT-TTF)2 (CID 70679329) is not available.
What is the SMILES notation for kappa-H3(Cat-EDT-TTF)2?
The canonical SMILES for kappa-H3(Cat-EDT-TTF)2 is Oc1cc2c(cc1O)SC(=C1SC3=C(SCCS3)S1)S2.[O-]c1cc2c(cc1O)S[C](c1sc3c([s+]1)SCCS3)S2.
What is the InChIKey of kappa-H3(Cat-EDT-TTF)2?
The InChIKey is JYQKYEKPOKJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O2S6.C12H7O2S6/c2*13-5-3-7-8(4-6(5)14)18-11(17-7)12-19-9-10(20-12)16-2-1-15-9/h3-4,13-14H,1-2H2;3-4H,1-2H2,(H-,13,14).
What are the key properties of kappa-H3(Cat-EDT-TTF)2?
kappa-H3(Cat-EDT-TTF)2 has a molecular weight of 752.18 g/mol, XLogP of 10.31, 1 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for kappa-H3(Cat-EDT-TTF)2 is sourced from PubChem (CID 70679329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).