tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane

C22H35F3SSn — CID 135076440

IUPACtributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C10H8F3S.3C4H9.Sn/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13;3*1-3-4-2;/h2-6H,1H3;3*1,3-4H2,2H3;
InChIKeyDFCWMDITOHKSNR-UHFFFAOYSA-N
MW507.29 g/mol
LogP8.92
Rot. Bonds12

About tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane

tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane (PubChem CID 135076440) has the molecular formula C22H35F3SSn and a molecular weight of 507.29 g/mol. Its IUPAC name is tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane
PubChem CID135076440
Molecular FormulaC22H35F3SSn
Molecular Weight507.29 g/mol
Exact Mass508.14
IUPAC Nametributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C\C(F)(F)F)Sc1ccc(C)cc1
InChIInChI=1S/C10H8F3S.3C4H9.Sn/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13;3*1-3-4-2;/h2-6H,1H3;3*1,3-4H2,2H3;
InChIKeyDFCWMDITOHKSNR-UHFFFAOYSA-N
XLogP8.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.29
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane?
The IUPAC name of tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane (CID 135076440) is tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane.
What is the SMILES notation for tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane?
The canonical SMILES for tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane is CCCC[Sn](CCCC)(CCCC)/C(=C\C(F)(F)F)Sc1ccc(C)cc1.
What is the InChIKey of tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane?
The InChIKey is DFCWMDITOHKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3S.3C4H9.Sn/c1-8-2-4-9(5-3-8)14-7-6-10(11,12)13;3*1-3-4-2;/h2-6H,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane?
tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane has a molecular weight of 507.29 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-3,3,3-trifluoro-1-(4-methylphenyl)sulfanylprop-1-enyl]stannane is sourced from PubChem (CID 135076440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).