2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole

C30H36S2 — CID 132521162

IUPAC2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCC/C=C/c1cc2c(ccc3c4cc(/C=C/CCCCCC)sc4ccc23)s1
InChIInChI=1S/C30H36S2/c1-3-5-7-9-11-13-15-23-21-27-25-18-20-30-28(26(25)17-19-29(27)31-23)22-24(32-30)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+
InChIKeyVNOLIPPEHYNSJS-WXUKJITCSA-N
MW460.75 g/mol
LogP11.24
Rot. Bonds12

About 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole

2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole (PubChem CID 132521162) has the molecular formula C30H36S2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole.

Molecular Properties

Compound Name2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole
PubChem CID132521162
Molecular FormulaC30H36S2
Molecular Weight460.75 g/mol
Exact Mass460.23
IUPAC Name2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCC/C=C/c1cc2c(ccc3c4cc(/C=C/CCCCCC)sc4ccc23)s1
InChIInChI=1S/C30H36S2/c1-3-5-7-9-11-13-15-23-21-27-25-18-20-30-28(26(25)17-19-29(27)31-23)22-24(32-30)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+
InChIKeyVNOLIPPEHYNSJS-WXUKJITCSA-N
XLogP11.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole 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

7-but-1-enyl-6-thiapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(21),2(10),3,5(9),7,11,13,15,17,19-decaene
CID 123811488
2-[(E)-pent-1-enyl]-1-benzothiophene
CID 56648426
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470
2,5-bis(undec-1-enyl)furan
CID 90706742
[(E)-octadec-1-enyl]benzene
CID 22722345
4-dec-1-enylbenzene-1,3-diol
CID 140936059
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
3-oct-1-enyl-2-(3-oct-1-enylthiophen-2-yl)thiophene
CID 141188618
(E)-hexadec-6-ene
CID 5352260
nonacos-6-ene
CID 25200821
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The IUPAC name of 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole (CID 132521162) is 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole.
What is the SMILES notation for 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The canonical SMILES for 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole is CCCCCC/C=C/c1cc2c(ccc3c4cc(/C=C/CCCCCC)sc4ccc23)s1.
What is the InChIKey of 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole?
The InChIKey is VNOLIPPEHYNSJS-WXUKJITCSA-N. The full InChI is InChI=1S/C30H36S2/c1-3-5-7-9-11-13-15-23-21-27-25-18-20-30-28(26(25)17-19-29(27)31-23)22-24(32-30)16-14-12-10-8-6-4-2/h13-22H,3-12H2,1-2H3/b15-13+,16-14+.
What are the key properties of 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole?
2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole has a molecular weight of 460.75 g/mol, XLogP of 11.24, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(E)-oct-1-enyl]-[1]benzothiolo[5,4-e][1]benzothiole is sourced from PubChem (CID 132521162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).