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'}

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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).