2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)

C22H42O4SSn — CID 21117141

IUPAC2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
SMILESCC(SC(C)C(=O)[O-])C(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.C6H10O4S.Sn/c2*1-3-5-7-8-6-4-2;1-3(5(7)8)11-4(2)6(9)10;/h2*1,3-8H2,2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2
InChIKeyDVILCPBXNZYRLN-UHFFFAOYSA-L
MW521.35 g/mol
LogP4.24
Rot. Bonds18

About 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)

2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+) (PubChem CID 21117141) has the molecular formula C22H42O4SSn and a molecular weight of 521.35 g/mol. Its IUPAC name is 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+).

Molecular Properties

Compound Name2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
PubChem CID21117141
Molecular FormulaC22H42O4SSn
Molecular Weight521.35 g/mol
Exact Mass522.18
IUPAC Name2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
SMILESCC(SC(C)C(=O)[O-])C(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.C6H10O4S.Sn/c2*1-3-5-7-8-6-4-2;1-3(5(7)8)11-4(2)6(9)10;/h2*1,3-8H2,2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2
InChIKeyDVILCPBXNZYRLN-UHFFFAOYSA-L
XLogP4.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dihexyltin(2+);bis(2-ethylhexanoate)
CID 87140173
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
disodium;2-(1-carboxylatoethylsulfanyl)propanoate
CID 19787423
di(nonyl)tin(2+)
CID 157300881
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
CID 162006302
dioctyltin(2+);bis(dodecanoate);hydroxysilane
CID 161145382
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
2,2-bis(hydroxymethyl)propane-1,3-diol;2-(1-hexoxy-1-oxopropan-2-yl)sulfanylpropanoate
CID 23332091
dioctyltin(2+);propanethioate
CID 87846973
diheptyltin(2+) dichloride
CID 21324912
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452

Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)?
The IUPAC name of 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+) (CID 21117141) is 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+).
What is the SMILES notation for 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)?
The canonical SMILES for 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+) is CC(SC(C)C(=O)[O-])C(=O)[O-].CCCCCCCC[Sn+2]CCCCCCCC.
What is the InChIKey of 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)?
The InChIKey is DVILCPBXNZYRLN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.C6H10O4S.Sn/c2*1-3-5-7-8-6-4-2;1-3(5(7)8)11-4(2)6(9)10;/h2*1,3-8H2,2H3;3-4H,1-2H3,(H,7,8)(H,9,10);/q;;;+2/p-2.
What are the key properties of 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)?
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+) has a molecular weight of 521.35 g/mol, XLogP of 4.24, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+) is sourced from PubChem (CID 21117141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).