bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)

C22H32O4S4Sn — CID 88799729

IUPACbis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)
SMILESCCCCOC(=S)C1=C(C(=O)[S-])CC1.CCCCOC(=S)C1=C(C(=O)[S-])CC1.C[Sn+2]C
InChIInChI=1S/2C10H14O2S2.2CH3.Sn/c2*1-2-3-6-12-10(14)8-5-4-7(8)9(11)13;;;/h2*2-6H2,1H3,(H,11,13);2*1H3;/q;;;;+2/p-2
InChIKeyCEHGKXOKMAQEDT-UHFFFAOYSA-L
MW607.47 g/mol
LogP5.38
Rot. Bonds10

About bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)

bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+) (PubChem CID 88799729) has the molecular formula C22H32O4S4Sn and a molecular weight of 607.47 g/mol. Its IUPAC name is bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+).

Molecular Properties

Compound Namebis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)
PubChem CID88799729
Molecular FormulaC22H32O4S4Sn
Molecular Weight607.47 g/mol
Exact Mass608.02
IUPAC Namebis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)
SMILESCCCCOC(=S)C1=C(C(=O)[S-])CC1.CCCCOC(=S)C1=C(C(=O)[S-])CC1.C[Sn+2]C
InChIInChI=1S/2C10H14O2S2.2CH3.Sn/c2*1-2-3-6-12-10(14)8-5-4-7(8)9(11)13;;;/h2*2-6H2,1H3,(H,11,13);2*1H3;/q;;;;+2/p-2
InChIKeyCEHGKXOKMAQEDT-UHFFFAOYSA-L
XLogP5.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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nickel(2+);bis(pentoxymethanedithioate)
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calcium;butoxymethanedithioic acid;hydride
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butyl 2-[2-(2-butoxy-2-oxoethyl)cyclohexen-1-yl]acetate
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bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
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4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
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butyl pentyl carbonate
CID 545576

Frequently Asked Questions

What is the IUPAC name of bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)?
The IUPAC name of bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+) (CID 88799729) is bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+).
What is the SMILES notation for bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)?
The canonical SMILES for bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+) is CCCCOC(=S)C1=C(C(=O)[S-])CC1.CCCCOC(=S)C1=C(C(=O)[S-])CC1.C[Sn+2]C.
What is the InChIKey of bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)?
The InChIKey is CEHGKXOKMAQEDT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H14O2S2.2CH3.Sn/c2*1-2-3-6-12-10(14)8-5-4-7(8)9(11)13;;;/h2*2-6H2,1H3,(H,11,13);2*1H3;/q;;;;+2/p-2.
What are the key properties of bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+)?
bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+) has a molecular weight of 607.47 g/mol, XLogP of 5.38, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butoxycarbothioylcyclobutene-1-carbothioate);dimethyltin(2+) is sourced from PubChem (CID 88799729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).