2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate

C45H74O2SSn — CID 138963475

IUPAC2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12
InChIInChI=1S/C33H47O2S.3C4H9.Sn/c1-3-5-7-9-11-12-14-16-20-27(19-15-13-10-8-6-4-2)26-35-33(34)31-25-28-21-17-18-22-29(28)32-30(31)23-24-36-32;3*1-3-4-2;/h17-18,21-23,25,27H,3-16,19-20,26H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyIHBLUUWBIDXXRQ-UHFFFAOYSA-N
MW797.86 g/mol
LogP15.16
Rot. Bonds29

About 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate

2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate (PubChem CID 138963475) has the molecular formula C45H74O2SSn and a molecular weight of 797.86 g/mol. Its IUPAC name is 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate.

Molecular Properties

Compound Name2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
PubChem CID138963475
Molecular FormulaC45H74O2SSn
Molecular Weight797.86 g/mol
Exact Mass798.44
IUPAC Name2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12
InChIInChI=1S/C33H47O2S.3C4H9.Sn/c1-3-5-7-9-11-12-14-16-20-27(19-15-13-10-8-6-4-2)26-35-33(34)31-25-28-21-17-18-22-29(28)32-30(31)23-24-36-32;3*1-3-4-2;/h17-18,21-23,25,27H,3-16,19-20,26H2,1-2H3;3*1,3-4H2,2H3;
InChIKeyIHBLUUWBIDXXRQ-UHFFFAOYSA-N
XLogP15.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.86
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate 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-octyldodecyl 2-[4-(2-octyldodecoxycarbonyl)-2-[4-(2-octyldodecoxycarbonyl)benzo[g][1]benzothiol-2-yl]thieno[3,2-g][1]benzothiol-7-yl]benzo[g][1]benzothiole-4-carboxylate
CID 138983328
2-octyldodecyl 5-tributylstannyl-2-trimethylsilylthiophene-3-carboxylate
CID 145425487
2-hexyldecyl 2-ethylbenzoate
CID 139434549
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518
1-O-decyl 2-O-(2-propylheptyl) benzene-1,2-dicarboxylate
CID 172687156
2-butyloctyl 2-bromo-5-[5-bromo-4-(2-butyloctoxycarbonyl)thiophen-2-yl]thiophene-3-carboxylate
CID 67042476
bis(2-octyldodecyl) 6,7-bis(2-octyldodecyl)-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1,3,6,8,10,12,14(18),16,19-nonaene-9,19-dicarboxylate
CID 175963124
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
1-O-decyl 2-O-(2-ethylhexyl) benzene-1,2-dicarboxylate
CID 3020636
bis(4-octyldodecyl) benzene-1,2-dicarboxylate
CID 57296584
2-butyltridecyl acetate
CID 163783668

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate?
The IUPAC name of 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate (CID 138963475) is 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate.
What is the SMILES notation for 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate?
The canonical SMILES for 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate is CCCCCCCCCCC(CCCCCCCC)COC(=O)c1cc2ccccc2c2sc([Sn](CCCC)(CCCC)CCCC)cc12.
What is the InChIKey of 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate?
The InChIKey is IHBLUUWBIDXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47O2S.3C4H9.Sn/c1-3-5-7-9-11-12-14-16-20-27(19-15-13-10-8-6-4-2)26-35-33(34)31-25-28-21-17-18-22-29(28)32-30(31)23-24-36-32;3*1-3-4-2;/h17-18,21-23,25,27H,3-16,19-20,26H2,1-2H3;3*1,3-4H2,2H3;.
What are the key properties of 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate?
2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate has a molecular weight of 797.86 g/mol, XLogP of 15.16, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 2-tributylstannylbenzo[g][1]benzothiole-4-carboxylate is sourced from PubChem (CID 138963475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).