copper bis(3-methylbutoxymethanedithioate)

C12H22CuO2S4 — CID 141361736

IUPACcopper bis(3-methylbutoxymethanedithioate)
SMILESCC(C)CCOC(=S)[S-].CC(C)CCOC(=S)[S-].[Cu+2]
InChIInChI=1S/2C6H12OS2.Cu/c2*1-5(2)3-4-7-6(8)9;/h2*5H,3-4H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyCMSXPCXNGDWJKI-UHFFFAOYSA-L
MW390.12 g/mol
LogP3.76
Rot. Bonds6

About copper bis(3-methylbutoxymethanedithioate)

copper bis(3-methylbutoxymethanedithioate) (PubChem CID 141361736) has the molecular formula C12H22CuO2S4 and a molecular weight of 390.12 g/mol. Its IUPAC name is copper bis(3-methylbutoxymethanedithioate).

Molecular Properties

Compound Namecopper bis(3-methylbutoxymethanedithioate)
PubChem CID141361736
Molecular FormulaC12H22CuO2S4
Molecular Weight390.12 g/mol
Exact Mass388.98
IUPAC Namecopper bis(3-methylbutoxymethanedithioate)
SMILESCC(C)CCOC(=S)[S-].CC(C)CCOC(=S)[S-].[Cu+2]
InChIInChI=1S/2C6H12OS2.Cu/c2*1-5(2)3-4-7-6(8)9;/h2*5H,3-4H2,1-2H3,(H,8,9);/q;;+2/p-2
InChIKeyCMSXPCXNGDWJKI-UHFFFAOYSA-L
XLogP3.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.12
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

copper bis(ethoxymethanedithioate)
CID 13403244
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutoxymethanediol
CID 54490534
1-but-2-en-2-yloxy-3-methylbutane
CID 123230570
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl acetate;oxophosphanium
CID 159706016
sodium pentoxymethanedithioate
CID 23679263
O-(4-methylpentyl) carbamothioate
CID 87854691
3-methylbutyl (3S)-3-hydroxy-2-methylidenebutanoate
CID 163031140
chloro 3-methylbutyl carbonate
CID 22341746

Frequently Asked Questions

What is the IUPAC name of copper bis(3-methylbutoxymethanedithioate)?
The IUPAC name of copper bis(3-methylbutoxymethanedithioate) (CID 141361736) is copper bis(3-methylbutoxymethanedithioate).
What is the SMILES notation for copper bis(3-methylbutoxymethanedithioate)?
The canonical SMILES for copper bis(3-methylbutoxymethanedithioate) is CC(C)CCOC(=S)[S-].CC(C)CCOC(=S)[S-].[Cu+2].
What is the InChIKey of copper bis(3-methylbutoxymethanedithioate)?
The InChIKey is CMSXPCXNGDWJKI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H12OS2.Cu/c2*1-5(2)3-4-7-6(8)9;/h2*5H,3-4H2,1-2H3,(H,8,9);/q;;+2/p-2.
What are the key properties of copper bis(3-methylbutoxymethanedithioate)?
copper bis(3-methylbutoxymethanedithioate) has a molecular weight of 390.12 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper bis(3-methylbutoxymethanedithioate) is sourced from PubChem (CID 141361736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).