2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole

C29H44S2 — CID 126755860

IUPAC2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCc1c2sc(C(C)(C)C)c(C)c2c(C)c2sc(C(C)(C)C)c(C)c12
InChIInChI=1S/C29H44S2/c1-11-12-13-14-15-16-17-21-23-20(4)27(29(8,9)10)30-24(23)18(2)22-19(3)26(28(5,6)7)31-25(21)22/h11-17H2,1-10H3
InChIKeyNTFOHQAFECBSQX-UHFFFAOYSA-N
MW456.81 g/mol
LogP10.54
Rot. Bonds7

About 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole

2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole (PubChem CID 126755860) has the molecular formula C29H44S2 and a molecular weight of 456.81 g/mol. Its IUPAC name is 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole.

Molecular Properties

Compound Name2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole
PubChem CID126755860
Molecular FormulaC29H44S2
Molecular Weight456.81 g/mol
Exact Mass456.29
IUPAC Name2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole
SMILESCCCCCCCCc1c2sc(C(C)(C)C)c(C)c2c(C)c2sc(C(C)(C)C)c(C)c12
InChIInChI=1S/C29H44S2/c1-11-12-13-14-15-16-17-21-23-20(4)27(29(8,9)10)30-24(23)18(2)22-19(3)26(28(5,6)7)31-25(21)22/h11-17H2,1-10H3
InChIKeyNTFOHQAFECBSQX-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.81
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,10-didodecyl-4,11-dimethyl-5,7,12,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),3,9(13),10-pentaene
CID 130376549
2,5-dibromo-3,4-didecylthiophene
CID 59856343
3,6-dihexyl-2,5-dimethylthieno[3,2-b]thiophene
CID 59265645
2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
1,2,4,5,6,7,9,10-octahexyl-3,8-dimethylpyrene
CID 59510137
5,22-dibromo-13,14-diheptyl-7,9,11,16,18,20-hexathiaheptacyclo[13.9.0.02,12.03,10.04,8.017,24.019,23]tetracosa-1(15),2(12),3(10),4(8),5,13,17(24),19(23),21-nonaene
CID 102215344
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
1,3-ditert-butyl-2-tridecylbenzene
CID 56637291
2,11-dioctyl-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
CID 140749735
2,6-dibromo-3,7-dioctylthieno[2,3-f][1]benzothiole-4,8-dione
CID 101202538
2-tert-butyl-5-decylthiophene
CID 140589356
1-tert-butyl-4-undecylbenzene
CID 162402478

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole?
The IUPAC name of 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole (CID 126755860) is 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole.
What is the SMILES notation for 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole?
The canonical SMILES for 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole is CCCCCCCCc1c2sc(C(C)(C)C)c(C)c2c(C)c2sc(C(C)(C)C)c(C)c12.
What is the InChIKey of 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole?
The InChIKey is NTFOHQAFECBSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44S2/c1-11-12-13-14-15-16-17-21-23-20(4)27(29(8,9)10)30-24(23)18(2)22-19(3)26(28(5,6)7)31-25(21)22/h11-17H2,1-10H3.
What are the key properties of 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole?
2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole has a molecular weight of 456.81 g/mol, XLogP of 10.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3,7,8-trimethyl-4-octylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 126755860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).