O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate

C21H42O2S2Sn — CID 11605898

IUPACO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC
InChIInChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyRRTQQYWQTGEVEL-UHFFFAOYSA-N
MW509.41 g/mol
LogP7.41
Rot. Bonds15

About O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate

O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate (PubChem CID 11605898) has the molecular formula C21H42O2S2Sn and a molecular weight of 509.41 g/mol. Its IUPAC name is O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
PubChem CID11605898
Molecular FormulaC21H42O2S2Sn
Molecular Weight509.41 g/mol
Exact Mass510.16
IUPAC NameO-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC
InChIInChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyRRTQQYWQTGEVEL-UHFFFAOYSA-N
XLogP7.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The IUPAC name of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate (CID 11605898) is O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate is CCCC[Sn](CCCC)(CCCC)C(CCC(C)(C)C=O)OC(=S)SC.
What is the InChIKey of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
The InChIKey is RRTQQYWQTGEVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O2S2.3C4H9.Sn/c1-9(2,7-10)5-4-6-11-8(12)13-3;3*1-3-4-2;/h6-7H,4-5H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate?
O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate has a molecular weight of 509.41 g/mol, XLogP of 7.41, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4,4-dimethyl-5-oxo-1-tributylstannylpentyl) methylsulfanylmethanethioate is sourced from PubChem (CID 11605898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).