ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate

C20H36O2SSn — CID 156849763

IUPACethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC=C(C(=O)OCC)SC1
InChIInChI=1S/C8H9O2S.3C4H9.Sn/c1-2-10-8(9)7-5-3-4-6-11-7;3*1-3-4-2;/h3,5H,2,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyQKFYJVLOTGSFGB-UHFFFAOYSA-N
MW459.28 g/mol
LogP6.49
Rot. Bonds12

About ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate

ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate (PubChem CID 156849763) has the molecular formula C20H36O2SSn and a molecular weight of 459.28 g/mol. Its IUPAC name is ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate
PubChem CID156849763
Molecular FormulaC20H36O2SSn
Molecular Weight459.28 g/mol
Exact Mass460.15
IUPAC Nameethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate
SMILESCCCC[Sn](CCCC)(CCCC)C1=CC=C(C(=O)OCC)SC1
InChIInChI=1S/C8H9O2S.3C4H9.Sn/c1-2-10-8(9)7-5-3-4-6-11-7;3*1-3-4-2;/h3,5H,2,6H2,1H3;3*1,3-4H2,2H3;
InChIKeyQKFYJVLOTGSFGB-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.28
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-bromo-5-tributylstannylthiophene-2-carboxylate
CID 10625881
ethyl (3S)-3-amino-2,3-dihydrothiophene-5-carboxylate
CID 131075691
ethyl 5-tributylstannyl-8,9-dihydro-7H-benzo[7]annulene-6-carboxylate
CID 165180301
3-tributylstannylcyclobut-2-en-1-one
CID 10428388
benzyl 6-tributylstannyl-3,4-dihydro-2H-pyran-5-carboxylate
CID 10874848
diethyl (2Z,5Z)-4-thiabicyclo[5.4.1]dodeca-1(11),2,5,7,9-pentaene-3,5-dicarboxylate
CID 102394069
diethyl 2-tributylstannyltriazole-4,5-dicarboxylate
CID 71383917
(3-tributylstannylcyclopent-2-en-1-yl)carbamic acid
CID 68586998
4-tributylstannylbenzamide
CID 11004124
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 4-butyl-1,3-dihydro-2-benzothiophene-5-carboxylate
CID 46211664
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate?
The IUPAC name of ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate (CID 156849763) is ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate.
What is the SMILES notation for ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate?
The canonical SMILES for ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate is CCCC[Sn](CCCC)(CCCC)C1=CC=C(C(=O)OCC)SC1.
What is the InChIKey of ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate?
The InChIKey is QKFYJVLOTGSFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9O2S.3C4H9.Sn/c1-2-10-8(9)7-5-3-4-6-11-7;3*1-3-4-2;/h3,5H,2,6H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate?
ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate has a molecular weight of 459.28 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tributylstannyl-2H-thiopyran-6-carboxylate is sourced from PubChem (CID 156849763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).