tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane

C23H41NO3SSn — CID 11752899

IUPACtributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H]1O[C@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14NO3S.3C4H9.Sn/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(2)15-8-12;3*1-3-4-2;/h3-6,8,10H,7H2,1-2H3;3*1,3-4H2,2H3;/t10-;;;;/m1..../s1
InChIKeyTUZSRYKCGDPZAM-USOZLSCGSA-N
MW530.36 g/mol
LogP6.12
Rot. Bonds12

About tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane

tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane (PubChem CID 11752899) has the molecular formula C23H41NO3SSn and a molecular weight of 530.36 g/mol. Its IUPAC name is tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
PubChem CID11752899
Molecular FormulaC23H41NO3SSn
Molecular Weight530.36 g/mol
Exact Mass531.18
IUPAC Nametributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)[C@@H]1O[C@H](C)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C11H14NO3S.3C4H9.Sn/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(2)15-8-12;3*1-3-4-2;/h3-6,8,10H,7H2,1-2H3;3*1,3-4H2,2H3;/t10-;;;;/m1..../s1
InChIKeyTUZSRYKCGDPZAM-USOZLSCGSA-N
XLogP6.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tributyl-[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane
CID 11156581
tributyl-[(2S,4R)-3-(4-methylphenyl)sulfonyl-4-phenyl-1,3-oxazolidin-2-yl]stannane
CID 11467439
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
tributyl-[3-(4-methylphenyl)sulfonylcyclobutyl]stannane
CID 134881012
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
(2R)-2-[(1R)-1-bromobutyl]-1-(4-methylphenyl)sulfonylaziridine
CID 101216850
2-butyl-1-(4-methylphenyl)sulfonylaziridine;hex-1-ene
CID 157340233
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2S,5R)-5-ethyl-2-methyl-1-(4-methylphenyl)sulfonylpiperazine
CID 166595425
(2R,5R)-5-methoxy-2-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 23269472

Frequently Asked Questions

What is the IUPAC name of tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane?
The IUPAC name of tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane (CID 11752899) is tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane.
What is the SMILES notation for tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane?
The canonical SMILES for tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)[C@@H]1O[C@H](C)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane?
The InChIKey is TUZSRYKCGDPZAM-USOZLSCGSA-N. The full InChI is InChI=1S/C11H14NO3S.3C4H9.Sn/c1-9-3-5-11(6-4-9)16(13,14)12-7-10(2)15-8-12;3*1-3-4-2;/h3-6,8,10H,7H2,1-2H3;3*1,3-4H2,2H3;/t10-;;;;/m1..../s1.
What are the key properties of tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane?
tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane has a molecular weight of 530.36 g/mol, XLogP of 6.12, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(2S,5R)-5-methyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]stannane is sourced from PubChem (CID 11752899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).