tributylstannyl 2-phenylsulfanylacetate

C20H34O2SSn — CID 71333282

IUPACtributylstannyl 2-phenylsulfanylacetate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C8H8O2S.3C4H9.Sn/c9-8(10)6-11-7-4-2-1-3-5-7;3*1-3-4-2;/h1-5H,6H2,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyDQCIHAPHZCZMBZ-UHFFFAOYSA-M
MW457.27 g/mol
LogP6.67
Rot. Bonds13

About tributylstannyl 2-phenylsulfanylacetate

tributylstannyl 2-phenylsulfanylacetate (PubChem CID 71333282) has the molecular formula C20H34O2SSn and a molecular weight of 457.27 g/mol. Its IUPAC name is tributylstannyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Nametributylstannyl 2-phenylsulfanylacetate
PubChem CID71333282
Molecular FormulaC20H34O2SSn
Molecular Weight457.27 g/mol
Exact Mass458.13
IUPAC Nametributylstannyl 2-phenylsulfanylacetate
SMILESCCCC[Sn](CCCC)(CCCC)OC(=O)CSc1ccccc1
InChIInChI=1S/C8H8O2S.3C4H9.Sn/c9-8(10)6-11-7-4-2-1-3-5-7;3*1-3-4-2;/h1-5H,6H2,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1
InChIKeyDQCIHAPHZCZMBZ-UHFFFAOYSA-M
XLogP6.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

hexadecyl 2-phenylsulfanylacetate
CID 531636
tridecan-3-yl 2-phenylsulfanylacetate
CID 531678
1-phenylsulfanylhexadecan-2-one
CID 67669348
tributylstannyl (E)-3-phenylprop-2-enoate
CID 16687405
prop-2-enyl 2-phenylsulfanylacetate
CID 12778583
diethyl 2-(2-phenylsulfanylacetyl)propanedioate
CID 65143774
ethyl 2-hydroxy-2-[(2-phenylsulfanylacetyl)amino]acetate
CID 121015373
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
N-[(2R)-3-methylbutan-2-yl]-2-phenylsulfanylacetamide
CID 94223671
3-[ethyl-(2-phenylsulfanylacetyl)amino]butanoic acid
CID 62822273

Frequently Asked Questions

What is the IUPAC name of tributylstannyl 2-phenylsulfanylacetate?
The IUPAC name of tributylstannyl 2-phenylsulfanylacetate (CID 71333282) is tributylstannyl 2-phenylsulfanylacetate.
What is the SMILES notation for tributylstannyl 2-phenylsulfanylacetate?
The canonical SMILES for tributylstannyl 2-phenylsulfanylacetate is CCCC[Sn](CCCC)(CCCC)OC(=O)CSc1ccccc1.
What is the InChIKey of tributylstannyl 2-phenylsulfanylacetate?
The InChIKey is DQCIHAPHZCZMBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O2S.3C4H9.Sn/c9-8(10)6-11-7-4-2-1-3-5-7;3*1-3-4-2;/h1-5H,6H2,(H,9,10);3*1,3-4H2,2H3;/q;;;;+1/p-1.
What are the key properties of tributylstannyl 2-phenylsulfanylacetate?
tributylstannyl 2-phenylsulfanylacetate has a molecular weight of 457.27 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributylstannyl 2-phenylsulfanylacetate is sourced from PubChem (CID 71333282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).