S-(4-tert-butylphenyl) 2-tributylstannylethanethioate

C24H42OSSn — CID 88790821

IUPACS-(4-tert-butylphenyl) 2-tributylstannylethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)CC(=O)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H15OS.3C4H9.Sn/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;3*1-3-4-2;/h5-8H,1H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyPIUPYKHHAYIWGG-UHFFFAOYSA-N
MW497.38 g/mol
LogP8.45
Rot. Bonds12

About S-(4-tert-butylphenyl) 2-tributylstannylethanethioate

S-(4-tert-butylphenyl) 2-tributylstannylethanethioate (PubChem CID 88790821) has the molecular formula C24H42OSSn and a molecular weight of 497.38 g/mol. Its IUPAC name is S-(4-tert-butylphenyl) 2-tributylstannylethanethioate.

Molecular Properties

Compound NameS-(4-tert-butylphenyl) 2-tributylstannylethanethioate
PubChem CID88790821
Molecular FormulaC24H42OSSn
Molecular Weight497.38 g/mol
Exact Mass498.20
IUPAC NameS-(4-tert-butylphenyl) 2-tributylstannylethanethioate
SMILESCCCC[Sn](CCCC)(CCCC)CC(=O)Sc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H15OS.3C4H9.Sn/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;3*1-3-4-2;/h5-8H,1H2,2-4H3;3*1,3-4H2,2H3;
InChIKeyPIUPYKHHAYIWGG-UHFFFAOYSA-N
XLogP8.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[1-(4-tert-butylphenyl)ethenyl]stannane
CID 164897834
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
1-tert-butyl-4-propylsulfanylbenzene
CID 86200196
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
S-(4-chlorophenyl) decanethioate
CID 71395565
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
4-(4-tert-butylphenyl)sulfanyl-2-ethylbut-2-enoic acid
CID 77102039
S-hexylsulfanyl 4-tert-butylbenzenecarbothioate
CID 134860890
4-tert-butyl-N-nonylbenzamide
CID 4642451
N'-butyl-4-tert-butylbenzohydrazide
CID 117094788
4-(4-tert-butylphenyl)sulfanylbutyl-trimethylstannane
CID 12901380

Frequently Asked Questions

What is the IUPAC name of S-(4-tert-butylphenyl) 2-tributylstannylethanethioate?
The IUPAC name of S-(4-tert-butylphenyl) 2-tributylstannylethanethioate (CID 88790821) is S-(4-tert-butylphenyl) 2-tributylstannylethanethioate.
What is the SMILES notation for S-(4-tert-butylphenyl) 2-tributylstannylethanethioate?
The canonical SMILES for S-(4-tert-butylphenyl) 2-tributylstannylethanethioate is CCCC[Sn](CCCC)(CCCC)CC(=O)Sc1ccc(C(C)(C)C)cc1.
What is the InChIKey of S-(4-tert-butylphenyl) 2-tributylstannylethanethioate?
The InChIKey is PIUPYKHHAYIWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15OS.3C4H9.Sn/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4;3*1-3-4-2;/h5-8H,1H2,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of S-(4-tert-butylphenyl) 2-tributylstannylethanethioate?
S-(4-tert-butylphenyl) 2-tributylstannylethanethioate has a molecular weight of 497.38 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-tert-butylphenyl) 2-tributylstannylethanethioate is sourced from PubChem (CID 88790821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).