copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)

C18H32CuO6S4+2 — CID 10119482

IUPACcopper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
SMILESCC(=O)O.O=C(O)CCCCC1CCSS1.O=C(O)CCCCC1CCSS1.[Cu+2]
InChIInChI=1S/2C8H14O2S2.C2H4O2.Cu/c2*9-8(10)4-2-1-3-7-5-6-11-12-7;1-2(3)4;/h2*7H,1-6H2,(H,9,10);1H3,(H,3,4);/q;;;+2
InChIKeyWLPGHLLAPSQITL-UHFFFAOYSA-N
MW536.26 g/mol
LogP5.66
Rot. Bonds10

About copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)

copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid) (PubChem CID 10119482) has the molecular formula C18H32CuO6S4+2 and a molecular weight of 536.26 g/mol. Its IUPAC name is copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid).

Molecular Properties

Compound Namecopper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
PubChem CID10119482
Molecular FormulaC18H32CuO6S4+2
Molecular Weight536.26 g/mol
Exact Mass535.04
IUPAC Namecopper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)
SMILESCC(=O)O.O=C(O)CCCCC1CCSS1.O=C(O)CCCCC1CCSS1.[Cu+2]
InChIInChI=1S/2C8H14O2S2.C2H4O2.Cu/c2*9-8(10)4-2-1-3-7-5-6-11-12-7;1-2(3)4;/h2*7H,1-6H2,(H,9,10);1H3,(H,3,4);/q;;;+2
InChIKeyWLPGHLLAPSQITL-UHFFFAOYSA-N
XLogP5.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.26
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(dithiolan-3-yl)pentanoic acid;hydrochloride
CID 87930761
potassium;5-(dithiolan-3-yl)pentanoic acid;hydride
CID 174478927
4-(dithiolan-3-yl)butanoic acid
CID 20608098
4-[1-[5-(dithiolan-3-yl)pentanoyloxy]ethoxy]-4-oxobutanoic acid
CID 170171605
2-(2-aminoethyl)guanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 175206792
sodium 5-[(3S)-dithiolan-3-yl]pentanoate
CID 23693625
(3R)-3-(5-methylhex-5-enyl)dithiolane;propane
CID 155594485
[12-(dithiolan-3-yl)-8-oxododecyl] acetate
CID 58537672
5-(dithiolan-3-yl)pentanoyloxymethyl 5-oxohexanoate
CID 58307423
(2,5-dioxopyrrolidin-1-yl) 5-[(3R)-dithiolan-3-yl]pentanoate;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 160993405
5-(dithiolan-3-yl)-N-iodopentanamide
CID 90260241
3-(diaminomethylidene)-1,1-dimethylguanidine;5-[(3R)-dithiolan-3-yl]pentanoic acid
CID 23643140

Frequently Asked Questions

What is the IUPAC name of copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)?
The IUPAC name of copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid) (CID 10119482) is copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid).
What is the SMILES notation for copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)?
The canonical SMILES for copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid) is CC(=O)O.O=C(O)CCCCC1CCSS1.O=C(O)CCCCC1CCSS1.[Cu+2].
What is the InChIKey of copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)?
The InChIKey is WLPGHLLAPSQITL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14O2S2.C2H4O2.Cu/c2*9-8(10)4-2-1-3-7-5-6-11-12-7;1-2(3)4;/h2*7H,1-6H2,(H,9,10);1H3,(H,3,4);/q;;;+2.
What are the key properties of copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid)?
copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid) has a molecular weight of 536.26 g/mol, XLogP of 5.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;acetic acid;bis(5-(dithiolan-3-yl)pentanoic acid) is sourced from PubChem (CID 10119482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).