octyl 2-sulfanyldecanoate;stannane

C18H40O2SSn — CID 173438957

IUPACoctyl 2-sulfanyldecanoate;stannane
SMILESCCCCCCCCOC(=O)C(S)CCCCCCCC.[SnH4]
InChIInChI=1S/C18H36O2S.Sn.4H/c1-3-5-7-9-11-13-15-17(21)18(19)20-16-14-12-10-8-6-4-2;;;;;/h17,21H,3-16H2,1-2H3;;;;;
InChIKeyKRKKDENRSGNWBS-UHFFFAOYSA-N
MW439.29 g/mol
LogP4.49
Rot. Bonds15

About octyl 2-sulfanyldecanoate;stannane

octyl 2-sulfanyldecanoate;stannane (PubChem CID 173438957) has the molecular formula C18H40O2SSn and a molecular weight of 439.29 g/mol. Its IUPAC name is octyl 2-sulfanyldecanoate;stannane.

Molecular Properties

Compound Nameoctyl 2-sulfanyldecanoate;stannane
PubChem CID173438957
Molecular FormulaC18H40O2SSn
Molecular Weight439.29 g/mol
Exact Mass440.18
IUPAC Nameoctyl 2-sulfanyldecanoate;stannane
SMILESCCCCCCCCOC(=O)C(S)CCCCCCCC.[SnH4]
InChIInChI=1S/C18H36O2S.Sn.4H/c1-3-5-7-9-11-13-15-17(21)18(19)20-16-14-12-10-8-6-4-2;;;;;/h17,21H,3-16H2,1-2H3;;;;;
InChIKeyKRKKDENRSGNWBS-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

hexyl 2-sulfanylbutanoate;silver
CID 87502481
methyl 2-sulfanylundecanoate
CID 90343263
decyl 2-octyltetradecanoate
CID 87368194
octadecyl 2-hydroxydocosanoate
CID 22753830
tridecyl 2-hexadecylicosanoate
CID 159510432
octacosyl 2-hydroxyoctadecanoate
CID 152554946
decyl 2-hexylpentadecanoate
CID 175318740
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of octyl 2-sulfanyldecanoate;stannane?
The IUPAC name of octyl 2-sulfanyldecanoate;stannane (CID 173438957) is octyl 2-sulfanyldecanoate;stannane.
What is the SMILES notation for octyl 2-sulfanyldecanoate;stannane?
The canonical SMILES for octyl 2-sulfanyldecanoate;stannane is CCCCCCCCOC(=O)C(S)CCCCCCCC.[SnH4].
What is the InChIKey of octyl 2-sulfanyldecanoate;stannane?
The InChIKey is KRKKDENRSGNWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2S.Sn.4H/c1-3-5-7-9-11-13-15-17(21)18(19)20-16-14-12-10-8-6-4-2;;;;;/h17,21H,3-16H2,1-2H3;;;;;.
What are the key properties of octyl 2-sulfanyldecanoate;stannane?
octyl 2-sulfanyldecanoate;stannane has a molecular weight of 439.29 g/mol, XLogP of 4.49, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-sulfanyldecanoate;stannane is sourced from PubChem (CID 173438957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).