O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate

C21H15GaO3S3 — CID 139645679

IUPACO-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate
SMILESS=C(O[Ga](OC(=S)c1ccccc1)OC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/3C7H6OS.Ga/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyTYVLSAVGRMJVAI-UHFFFAOYSA-K
MW481.27 g/mol
LogP5.15
Rot. Bonds6

About O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate

O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate (PubChem CID 139645679) has the molecular formula C21H15GaO3S3 and a molecular weight of 481.27 g/mol. Its IUPAC name is O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate
PubChem CID139645679
Molecular FormulaC21H15GaO3S3
Molecular Weight481.27 g/mol
Exact Mass479.94
IUPAC NameO-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate
SMILESS=C(O[Ga](OC(=S)c1ccccc1)OC(=S)c1ccccc1)c1ccccc1
InChIInChI=1S/3C7H6OS.Ga/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3
InChIKeyTYVLSAVGRMJVAI-UHFFFAOYSA-K
XLogP5.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.27
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-sulfanyl benzenecarbothioate
CID 141463244
O-phosphono benzenecarbothioate
CID 175179280
hydrazine;O-methyl benzenecarbothioate
CID 157129425
O-tert-butyl benzenecarbothioate
CID 56986939
phenyl(sulfanylidene)methaneselenolate
CID 101182419
benzenecarbodithioic acid;methane
CID 174693239
benzenecarbodithioic acid;rhenium
CID 174694582
1,3-diphenylpropane-1,3-dithione
CID 23346868
O-(3-cyanopropyl) benzenecarbothioate
CID 169100429
O-[[4-(hydroxymethyl)phenyl]methyl] benzenecarbothioate
CID 18930839
CID 12505640
CID 12505640
(Z)-1,2-diphenylethene-1,2-diol
CID 11012436

Frequently Asked Questions

What is the IUPAC name of O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate?
The IUPAC name of O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate (CID 139645679) is O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate.
What is the SMILES notation for O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate?
The canonical SMILES for O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate is S=C(O[Ga](OC(=S)c1ccccc1)OC(=S)c1ccccc1)c1ccccc1.
What is the InChIKey of O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate?
The InChIKey is TYVLSAVGRMJVAI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6OS.Ga/c3*8-7(9)6-4-2-1-3-5-6;/h3*1-5H,(H,8,9);/q;;;+3/p-3.
What are the key properties of O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate?
O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate has a molecular weight of 481.27 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[bis(benzenecarbonothioyloxy)gallanyl] benzenecarbothioate is sourced from PubChem (CID 139645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).