(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin

C16H30O2SSn — CID 88732786

IUPAC(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin
SMILESCCCCCCCC[Sn]C(S)C(=O)OC1CCCCC1
InChIInChI=1S/C8H13O2S.C8H17.Sn/c9-8(6-11)10-7-4-2-1-3-5-7;1-3-5-7-8-6-4-2;/h6-7,11H,1-5H2;1,3-8H2,2H3;
InChIKeyRBODUAURRVBHAI-UHFFFAOYSA-N
MW405.19 g/mol
LogP4.60
Rot. Bonds10

About (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin

(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin (PubChem CID 88732786) has the molecular formula C16H30O2SSn and a molecular weight of 405.19 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin
PubChem CID88732786
Molecular FormulaC16H30O2SSn
Molecular Weight405.19 g/mol
Exact Mass406.10
IUPAC Name(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin
SMILESCCCCCCCC[Sn]C(S)C(=O)OC1CCCCC1
InChIInChI=1S/C8H13O2S.C8H17.Sn/c9-8(6-11)10-7-4-2-1-3-5-7;1-3-5-7-8-6-4-2;/h6-7,11H,1-5H2;1,3-8H2,2H3;
InChIKeyRBODUAURRVBHAI-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin?
The IUPAC name of (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin (CID 88732786) is (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin.
What is the SMILES notation for (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin?
The canonical SMILES for (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin is CCCCCCCC[Sn]C(S)C(=O)OC1CCCCC1.
What is the InChIKey of (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin?
The InChIKey is RBODUAURRVBHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2S.C8H17.Sn/c9-8(6-11)10-7-4-2-1-3-5-7;1-3-5-7-8-6-4-2;/h6-7,11H,1-5H2;1,3-8H2,2H3;.
What are the key properties of (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin?
(2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin has a molecular weight of 405.19 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxo-1-sulfanylethyl)-octyltin is sourced from PubChem (CID 88732786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).