6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate

C23H33BrO6S6 — CID 10508714

IUPAC6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCBr)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C23H33BrO6S6/c24-5-3-1-2-4-6-30-19(25)18-17-33-22(34-18)23-35-20-21(36-23)32-16-14-29-12-10-27-8-7-26-9-11-28-13-15-31-20/h17H,1-16H2
InChIKeyGMFAMEIGHXHUPS-UHFFFAOYSA-N
MW677.82 g/mol
LogP7.09
Rot. Bonds7

About 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate

6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate (PubChem CID 10508714) has the molecular formula C23H33BrO6S6 and a molecular weight of 677.82 g/mol. Its IUPAC name is 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate.

Molecular Properties

Compound Name6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
PubChem CID10508714
Molecular FormulaC23H33BrO6S6
Molecular Weight677.82 g/mol
Exact Mass675.98
IUPAC Name6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
SMILESO=C(OCCCCCCBr)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1
InChIInChI=1S/C23H33BrO6S6/c24-5-3-1-2-4-6-30-19(25)18-17-33-22(34-18)23-35-20-21(36-23)32-16-14-29-12-10-27-8-7-26-9-11-28-13-15-31-20/h17H,1-16H2
InChIKeyGMFAMEIGHXHUPS-UHFFFAOYSA-N
XLogP7.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-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

Bis(6-bromohexyl) 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 10509911
12-Bromododecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10533166
6-Sulfanylhexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10556002
12-Sulfanyldodecyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate
CID 10771112

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?
The IUPAC name of 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate (CID 10508714) is 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate.
What is the SMILES notation for 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?
The canonical SMILES for 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate is O=C(OCCCCCCBr)C1=CSC(=C2SC3=C(SCCOCCOCCOCCOCCS3)S2)S1.
What is the InChIKey of 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?
The InChIKey is GMFAMEIGHXHUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrO6S6/c24-5-3-1-2-4-6-30-19(25)18-17-33-22(34-18)23-35-20-21(36-23)32-16-14-29-12-10-27-8-7-26-9-11-28-13-15-31-20/h17H,1-16H2.
What are the key properties of 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate?
6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate has a molecular weight of 677.82 g/mol, XLogP of 7.09, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 2-(5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-en-20-ylidene)-1,3-dithiole-4-carboxylate is sourced from PubChem (CID 10508714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).