dioctyltin;8-methyl-2-sulfanylnonanoic acid

C26H54O2SSn — CID 161418143

IUPACdioctyltin;8-methyl-2-sulfanylnonanoic acid
SMILESCC(C)CCCCCC(S)C(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20O2S.2C8H17.Sn/c1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-5-7-8-6-4-2;/h8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-8H2,2H3;
InChIKeyVWJDHQVRESAVAX-UHFFFAOYSA-N
MW549.49 g/mol
LogP9.22
Rot. Bonds21

About dioctyltin;8-methyl-2-sulfanylnonanoic acid

dioctyltin;8-methyl-2-sulfanylnonanoic acid (PubChem CID 161418143) has the molecular formula C26H54O2SSn and a molecular weight of 549.49 g/mol. Its IUPAC name is dioctyltin;8-methyl-2-sulfanylnonanoic acid.

Molecular Properties

Compound Namedioctyltin;8-methyl-2-sulfanylnonanoic acid
PubChem CID161418143
Molecular FormulaC26H54O2SSn
Molecular Weight549.49 g/mol
Exact Mass550.29
IUPAC Namedioctyltin;8-methyl-2-sulfanylnonanoic acid
SMILESCC(C)CCCCCC(S)C(=O)O.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20O2S.2C8H17.Sn/c1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-5-7-8-6-4-2;/h8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-8H2,2H3;
InChIKeyVWJDHQVRESAVAX-UHFFFAOYSA-N
XLogP9.22
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 59.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-sulfanylicosanoic acid
CID 18417186
dioctyltin;[6-methyl-1,1-bis(sulfanyl)heptyl] acetate
CID 160888444
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859
2-methylnonadecane;propan-2-one
CID 141405407
2,2-bis(sulfanyl)acetic acid;6-methylheptyl(dioctyl)stannane
CID 174712693
35-methylhexatriacontan-18-one
CID 154265958
propanoic acid;bis(2-sulfanylhexanoic acid)
CID 157203259
bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
CID 23056139
2-dioctylstannyl-2-sulfanylacetic acid;2-methylheptane
CID 174796111
2-acetyl-3-oxobutanoic acid;dioctyltin
CID 174495753
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
docosanoic acid;2-methylpentadecane
CID 161174634

Frequently Asked Questions

What is the IUPAC name of dioctyltin;8-methyl-2-sulfanylnonanoic acid?
The IUPAC name of dioctyltin;8-methyl-2-sulfanylnonanoic acid (CID 161418143) is dioctyltin;8-methyl-2-sulfanylnonanoic acid.
What is the SMILES notation for dioctyltin;8-methyl-2-sulfanylnonanoic acid?
The canonical SMILES for dioctyltin;8-methyl-2-sulfanylnonanoic acid is CC(C)CCCCCC(S)C(=O)O.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of dioctyltin;8-methyl-2-sulfanylnonanoic acid?
The InChIKey is VWJDHQVRESAVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S.2C8H17.Sn/c1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-5-7-8-6-4-2;/h8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-8H2,2H3;.
What are the key properties of dioctyltin;8-methyl-2-sulfanylnonanoic acid?
dioctyltin;8-methyl-2-sulfanylnonanoic acid has a molecular weight of 549.49 g/mol, XLogP of 9.22, 21 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin;8-methyl-2-sulfanylnonanoic acid is sourced from PubChem (CID 161418143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).