zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)

C30H44N2S6Zn — CID 172769568

IUPACzinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)
SMILESCCCCc1cccc(N([S-])C(=S)S)c1CCCC.CCCCc1cccc(N([S-])C(=S)S)c1CCCC.[Zn+2]
InChIInChI=1S/2C15H22NS3.Zn/c2*1-3-5-8-12-9-7-11-14(16(19)15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H,17,18);/q2*-1;+2
InChIKeyFPRNWOYLIKXTGX-UHFFFAOYSA-N
MW690.49 g/mol
LogP9.71
Rot. Bonds14

About zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)

zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid) (PubChem CID 172769568) has the molecular formula C30H44N2S6Zn and a molecular weight of 690.49 g/mol. Its IUPAC name is zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid).

Molecular Properties

Compound Namezinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)
PubChem CID172769568
Molecular FormulaC30H44N2S6Zn
Molecular Weight690.49 g/mol
Exact Mass688.11
IUPAC Namezinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)
SMILESCCCCc1cccc(N([S-])C(=S)S)c1CCCC.CCCCc1cccc(N([S-])C(=S)S)c1CCCC.[Zn+2]
InChIInChI=1S/2C15H22NS3.Zn/c2*1-3-5-8-12-9-7-11-14(16(19)15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H,17,18);/q2*-1;+2
InChIKeyFPRNWOYLIKXTGX-UHFFFAOYSA-N
XLogP9.71
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.49
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 67224268
1,2,3-tributylbenzene;hydrate
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bis(2-hexadecylphenyl)carbamodithioic acid
CID 141090345
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1,3-dibutyl-2-ethylbenzene
CID 22713046
zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
CID 141237209
(2,3-dibutylphenyl)phosphane
CID 19901991
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
1,2,3-tri(icosyl)benzene
CID 90987509

Frequently Asked Questions

What is the IUPAC name of zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)?
The IUPAC name of zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid) (CID 172769568) is zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid).
What is the SMILES notation for zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)?
The canonical SMILES for zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid) is CCCCc1cccc(N([S-])C(=S)S)c1CCCC.CCCCc1cccc(N([S-])C(=S)S)c1CCCC.[Zn+2].
What is the InChIKey of zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)?
The InChIKey is FPRNWOYLIKXTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H22NS3.Zn/c2*1-3-5-8-12-9-7-11-14(16(19)15(17)18)13(12)10-6-4-2;/h2*7,9,11H,3-6,8,10H2,1-2H3,(H,17,18);/q2*-1;+2.
What are the key properties of zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid)?
zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid) has a molecular weight of 690.49 g/mol, XLogP of 9.71, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2,3-dibutylphenyl)-sulfidocarbamodithioic acid) is sourced from PubChem (CID 172769568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).