dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)

C45H88O6S3Sn — CID 57352119

IUPACdodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)
SMILESCC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CCCCCCCCCCCC[Sn+3]
InChIInChI=1S/C12H25.3C11H22O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;/h1,3-12H2,2H3;3*10,14H,3-9H2,1-2H3;/q;;;;+3/p-3
InChIKeyPNSWAEMOJXXDIK-UHFFFAOYSA-K
MW940.10 g/mol
LogP12.54
Rot. Bonds34

About dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)

dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate) (PubChem CID 57352119) has the molecular formula C45H88O6S3Sn and a molecular weight of 940.10 g/mol. Its IUPAC name is dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate).

Molecular Properties

Compound Namedodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)
PubChem CID57352119
Molecular FormulaC45H88O6S3Sn
Molecular Weight940.10 g/mol
Exact Mass940.48
IUPAC Namedodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)
SMILESCC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CCCCCCCCCCCC[Sn+3]
InChIInChI=1S/C12H25.3C11H22O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;/h1,3-12H2,2H3;3*10,14H,3-9H2,1-2H3;/q;;;;+3/p-3
InChIKeyPNSWAEMOJXXDIK-UHFFFAOYSA-K
XLogP12.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.10
LogP ≤ 512.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
1-O-decyl 10-O-(4-methylpentyl) decanedioate
CID 91729383
1-O-heptyl 6-O-(4-methylpentyl) hexanedioate
CID 91714018

Frequently Asked Questions

What is the IUPAC name of dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)?
The IUPAC name of dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate) (CID 57352119) is dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate).
What is the SMILES notation for dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)?
The canonical SMILES for dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate) is CC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CC(C)CCCCCOC(=O)CC[S-].CCCCCCCCCCCC[Sn+3].
What is the InChIKey of dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)?
The InChIKey is PNSWAEMOJXXDIK-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H25.3C11H22O2S.Sn/c1-3-5-7-9-11-12-10-8-6-4-2;3*1-10(2)6-4-3-5-8-13-11(12)7-9-14;/h1,3-12H2,2H3;3*10,14H,3-9H2,1-2H3;/q;;;;+3/p-3.
What are the key properties of dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate)?
dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate) has a molecular weight of 940.10 g/mol, XLogP of 12.54, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyltin(3+);tris(3-(6-methylheptoxy)-3-oxopropane-1-thiolate) is sourced from PubChem (CID 57352119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).