2-propylsulfanyl-3-triethoxysilyldodecanoic acid

C21H44O5SSi — CID 174144273

IUPAC2-propylsulfanyl-3-triethoxysilyldodecanoic acid
SMILESCCCCCCCCCC(C(SCCC)C(=O)O)[Si](OCC)(OCC)OCC
InChIInChI=1S/C21H44O5SSi/c1-6-11-12-13-14-15-16-17-19(20(21(22)23)27-18-7-2)28(24-8-3,25-9-4)26-10-5/h19-20H,6-18H2,1-5H3,(H,22,23)
InChIKeyABTZWWHGEBHCJS-UHFFFAOYSA-N
MW436.73 g/mol
LogP6.14
Rot. Bonds20

About 2-propylsulfanyl-3-triethoxysilyldodecanoic acid

2-propylsulfanyl-3-triethoxysilyldodecanoic acid (PubChem CID 174144273) has the molecular formula C21H44O5SSi and a molecular weight of 436.73 g/mol. Its IUPAC name is 2-propylsulfanyl-3-triethoxysilyldodecanoic acid.

Molecular Properties

Compound Name2-propylsulfanyl-3-triethoxysilyldodecanoic acid
PubChem CID174144273
Molecular FormulaC21H44O5SSi
Molecular Weight436.73 g/mol
Exact Mass436.27
IUPAC Name2-propylsulfanyl-3-triethoxysilyldodecanoic acid
SMILESCCCCCCCCCC(C(SCCC)C(=O)O)[Si](OCC)(OCC)OCC
InChIInChI=1S/C21H44O5SSi/c1-6-11-12-13-14-15-16-17-19(20(21(22)23)27-18-7-2)28(24-8-3,25-9-4)26-10-5/h19-20H,6-18H2,1-5H3,(H,22,23)
InChIKeyABTZWWHGEBHCJS-UHFFFAOYSA-N
XLogP6.14
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.73
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetylsulfanyloctanoic acid
CID 87865763
2-acetylsulfanylhexadecanoic acid
CID 118540049
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
1-triethoxysilyldecan-1-amine
CID 87463354
2-icosylpropanedioic acid
CID 11582738
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-3-triethoxysilyldodecanoic acid?
The IUPAC name of 2-propylsulfanyl-3-triethoxysilyldodecanoic acid (CID 174144273) is 2-propylsulfanyl-3-triethoxysilyldodecanoic acid.
What is the SMILES notation for 2-propylsulfanyl-3-triethoxysilyldodecanoic acid?
The canonical SMILES for 2-propylsulfanyl-3-triethoxysilyldodecanoic acid is CCCCCCCCCC(C(SCCC)C(=O)O)[Si](OCC)(OCC)OCC.
What is the InChIKey of 2-propylsulfanyl-3-triethoxysilyldodecanoic acid?
The InChIKey is ABTZWWHGEBHCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O5SSi/c1-6-11-12-13-14-15-16-17-19(20(21(22)23)27-18-7-2)28(24-8-3,25-9-4)26-10-5/h19-20H,6-18H2,1-5H3,(H,22,23).
What are the key properties of 2-propylsulfanyl-3-triethoxysilyldodecanoic acid?
2-propylsulfanyl-3-triethoxysilyldodecanoic acid has a molecular weight of 436.73 g/mol, XLogP of 6.14, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-3-triethoxysilyldodecanoic acid is sourced from PubChem (CID 174144273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).