dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate

C17H29NO2S2Sn — CID 15978270

IUPACdibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate
SMILESCCCC[Sn+2]CCCC.Cc1ccc(S(=O)(=O)[N-]CC[S-])cc1
InChIInChI=1S/C9H12NO2S2.2C4H9.Sn/c1-8-2-4-9(5-3-8)14(11,12)10-6-7-13;2*1-3-4-2;/h2-5,13H,6-7H2,1H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyAYROPZMDMVUBTL-UHFFFAOYSA-M
MW462.27 g/mol
LogP4.73
Rot. Bonds10

About dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate

dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate (PubChem CID 15978270) has the molecular formula C17H29NO2S2Sn and a molecular weight of 462.27 g/mol. Its IUPAC name is dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate.

Molecular Properties

Compound Namedibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate
PubChem CID15978270
Molecular FormulaC17H29NO2S2Sn
Molecular Weight462.27 g/mol
Exact Mass463.07
IUPAC Namedibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate
SMILESCCCC[Sn+2]CCCC.Cc1ccc(S(=O)(=O)[N-]CC[S-])cc1
InChIInChI=1S/C9H12NO2S2.2C4H9.Sn/c1-8-2-4-9(5-3-8)14(11,12)10-6-7-13;2*1-3-4-2;/h2-5,13H,6-7H2,1H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1
InChIKeyAYROPZMDMVUBTL-UHFFFAOYSA-M
XLogP4.73
TPSA48.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.27
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper bis(2-aminoethyl-(4-methylphenyl)sulfonylazanide)
CID 139070893
2-azanidylethyl-(4-methylphenyl)sulfonylazanide;chlororuthenium(2+);yttrium
CID 144771535
lithium (4-methylphenyl)sulfonyl-(4-trimethylsilylbut-3-ynyl)azanide
CID 134872083
chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
CID 24770373
bis-(4-methylphenyl)sulfonylazanide;gold(1+)
CID 177449969
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
dibutyltin(2+);bis((Z)-4-(4-methylphenoxy)-4-oxobut-2-enoate)
CID 70430501
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
formaldehyde;hexane;1,4-xylene
CID 143308406
4-methyl-N-(2-methylheptan-2-yl)benzenesulfonamide
CID 86230028
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate?
The IUPAC name of dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate (CID 15978270) is dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate.
What is the SMILES notation for dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate?
The canonical SMILES for dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate is CCCC[Sn+2]CCCC.Cc1ccc(S(=O)(=O)[N-]CC[S-])cc1.
What is the InChIKey of dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate?
The InChIKey is AYROPZMDMVUBTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO2S2.2C4H9.Sn/c1-8-2-4-9(5-3-8)14(11,12)10-6-7-13;2*1-3-4-2;/h2-5,13H,6-7H2,1H3;2*1,3-4H2,2H3;/q-1;;;+2/p-1.
What are the key properties of dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate?
dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate has a molecular weight of 462.27 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);2-(4-methylphenyl)sulfonylazanidylethanethiolate is sourced from PubChem (CID 15978270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).