tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane

C26H48S2Sn — CID 11006072

IUPACtributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
SMILESC=C/C(C)=C/CCC1(C/C=C/[Sn](CCCC)(CCCC)CCCC)SCCCS1
InChIInChI=1S/C14H21S2.3C4H9.Sn/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2;3*1-3-4-2;/h1,4-5,8H,2,6-7,9-12H2,3H3;3*1,3-4H2,2H3;/b4-1?,13-8+;;;;
InChIKeyGFEWXIZYQBNPQT-VFDRRGECSA-N
MW543.52 g/mol
LogP9.80
Rot. Bonds16

About tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane

tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane (PubChem CID 11006072) has the molecular formula C26H48S2Sn and a molecular weight of 543.52 g/mol. Its IUPAC name is tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
PubChem CID11006072
Molecular FormulaC26H48S2Sn
Molecular Weight543.52 g/mol
Exact Mass544.22
IUPAC Nametributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane
SMILESC=C/C(C)=C/CCC1(C/C=C/[Sn](CCCC)(CCCC)CCCC)SCCCS1
InChIInChI=1S/C14H21S2.3C4H9.Sn/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2;3*1-3-4-2;/h1,4-5,8H,2,6-7,9-12H2,3H3;3*1,3-4H2,2H3;/b4-1?,13-8+;;;;
InChIKeyGFEWXIZYQBNPQT-VFDRRGECSA-N
XLogP9.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.52
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane?
The IUPAC name of tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane (CID 11006072) is tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane.
What is the SMILES notation for tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane?
The canonical SMILES for tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane is C=C/C(C)=C/CCC1(C/C=C/[Sn](CCCC)(CCCC)CCCC)SCCCS1.
What is the InChIKey of tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane?
The InChIKey is GFEWXIZYQBNPQT-VFDRRGECSA-N. The full InChI is InChI=1S/C14H21S2.3C4H9.Sn/c1-4-9-14(15-11-7-12-16-14)10-6-8-13(3)5-2;3*1-3-4-2;/h1,4-5,8H,2,6-7,9-12H2,3H3;3*1,3-4H2,2H3;/b4-1?,13-8+;;;;.
What are the key properties of tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane?
tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane has a molecular weight of 543.52 g/mol, XLogP of 9.80, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(E)-3-[2-[(3E)-4-methylhexa-3,5-dienyl]-1,3-dithian-2-yl]prop-1-enyl]stannane is sourced from PubChem (CID 11006072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).