(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol

C25H50O2S2Sn — CID 11365068

IUPAC(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/CC[C@H](O)[C@H](CC1SCCCS1)OC
InChIInChI=1S/C13H23O2S2.3C4H9.Sn/c1-3-4-5-7-11(14)12(15-2)10-13-16-8-6-9-17-13;3*1-3-4-2;/h4,11-14H,5-10H2,1-2H3;3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1
InChIKeyNIBUVUSBUOLEKK-RDKDOERDSA-N
MW565.52 g/mol
LogP8.06
Rot. Bonds17

About (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol

(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol (PubChem CID 11365068) has the molecular formula C25H50O2S2Sn and a molecular weight of 565.52 g/mol. Its IUPAC name is (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol.

Molecular Properties

Compound Name(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol
PubChem CID11365068
Molecular FormulaC25H50O2S2Sn
Molecular Weight565.52 g/mol
Exact Mass566.23
IUPAC Name(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol
SMILESCCCC[Sn](CCCC)(CCCC)/C(C)=C/CC[C@H](O)[C@H](CC1SCCCS1)OC
InChIInChI=1S/C13H23O2S2.3C4H9.Sn/c1-3-4-5-7-11(14)12(15-2)10-13-16-8-6-9-17-13;3*1-3-4-2;/h4,11-14H,5-10H2,1-2H3;3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1
InChIKeyNIBUVUSBUOLEKK-RDKDOERDSA-N
XLogP8.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.52
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-3-[(E)-octadec-9-enyl]sulfanylpropan-1-ol
CID 20462213
2-methoxy-3-[(9E,12E)-octadeca-9,12-dienyl]sulfanylpropan-1-ol
CID 20462351
2-Methoxy-3-octadeca-9,12-dienylsulfanylpropan-1-ol
CID 53985285
2-Methoxy-3-octadec-9-enylsulfanylpropan-1-ol
CID 54426160
3-[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]propane-1,2-diol
CID 11133750
(3E,10E)-1-[2-[(E)-pent-3-enyl]-1,3-dithian-2-yl]dodeca-3,10-dien-1-ol
CID 71528520

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol?
The IUPAC name of (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol (CID 11365068) is (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol.
What is the SMILES notation for (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol?
The canonical SMILES for (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol is CCCC[Sn](CCCC)(CCCC)/C(C)=C/CC[C@H](O)[C@H](CC1SCCCS1)OC.
What is the InChIKey of (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol?
The InChIKey is NIBUVUSBUOLEKK-RDKDOERDSA-N. The full InChI is InChI=1S/C13H23O2S2.3C4H9.Sn/c1-3-4-5-7-11(14)12(15-2)10-13-16-8-6-9-17-13;3*1-3-4-2;/h4,11-14H,5-10H2,1-2H3;3*1,3-4H2,2H3;/t11-,12-;;;;/m0..../s1.
What are the key properties of (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol?
(E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol has a molecular weight of 565.52 g/mol, XLogP of 8.06, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-1-(1,3-dithian-2-yl)-2-methoxy-7-tributylstannyloct-6-en-3-ol is sourced from PubChem (CID 11365068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).