5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole

C34H48S2 — CID 102109231

IUPAC5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCc1cc2c3ccsc3c(CCCCCCCCCC)cc2c2ccsc12
InChIInChI=1S/C34H48S2/c1-3-5-7-9-11-13-15-17-19-27-25-31-30-22-24-36-34(30)28(20-18-16-14-12-10-8-6-4-2)26-32(31)29-21-23-35-33(27)29/h21-26H,3-20H2,1-2H3
InChIKeyUVYIMIWULWFERM-UHFFFAOYSA-N
MW520.89 g/mol
LogP12.64
Rot. Bonds18

About 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole

5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole (PubChem CID 102109231) has the molecular formula C34H48S2 and a molecular weight of 520.89 g/mol. Its IUPAC name is 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole.

Molecular Properties

Compound Name5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
PubChem CID102109231
Molecular FormulaC34H48S2
Molecular Weight520.89 g/mol
Exact Mass520.32
IUPAC Name5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole
SMILESCCCCCCCCCCc1cc2c3ccsc3c(CCCCCCCCCC)cc2c2ccsc12
InChIInChI=1S/C34H48S2/c1-3-5-7-9-11-13-15-17-19-27-25-31-30-22-24-36-34(30)28(20-18-16-14-12-10-8-6-4-2)26-32(31)29-21-23-35-33(27)29/h21-26H,3-20H2,1-2H3
InChIKeyUVYIMIWULWFERM-UHFFFAOYSA-N
XLogP12.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 512.64
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

5,10-didecyl-[1]benzothiolo[7,6-g][1]benzothiole
CID 102109228
4,19-didodecyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene;[4,19-didodecyl-16-tri(propan-2-yl)silyl-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaen-7-yl]-tri(propan-2-yl)silane
CID 158027980
10,11,23,24,36,37-hexahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;9,10,11,22,23,24,35,36,37-nonahexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene;11,24,37-trihexyl-4,17,30-trithiadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(39),2,5,7,9,11,13,15,18,20,22,24,26,28,31,33,35,37-octadecaene
CID 159810953
2,3-didodecylthiophene
CID 66897470
2-[(E)-2-(4,5-dioctylthieno[3,2-e][1]benzothiol-2-yl)ethenyl]-4,5-dioctylthieno[3,2-e][1]benzothiole
CID 102257987
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
(3-nonylthiophen-2-yl)phosphane
CID 21095664
2-bromo-3-icosylthiophene
CID 141267982
2-bromo-3-dodecylthiophene
CID 10426816
3-undecyl-2-[(E)-2-(3-undecylthiophen-2-yl)ethenyl]thiophene
CID 141420064
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
4-heptoxy-8-octylthieno[2,3-f][1]benzothiole
CID 142722319

Frequently Asked Questions

What is the IUPAC name of 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole?
The IUPAC name of 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole (CID 102109231) is 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole.
What is the SMILES notation for 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole?
The canonical SMILES for 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole is CCCCCCCCCCc1cc2c3ccsc3c(CCCCCCCCCC)cc2c2ccsc12.
What is the InChIKey of 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole?
The InChIKey is UVYIMIWULWFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48S2/c1-3-5-7-9-11-13-15-17-19-27-25-31-30-22-24-36-34(30)28(20-18-16-14-12-10-8-6-4-2)26-32(31)29-21-23-35-33(27)29/h21-26H,3-20H2,1-2H3.
What are the key properties of 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole?
5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole has a molecular weight of 520.89 g/mol, XLogP of 12.64, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-didecyl-[1]benzothiolo[5,4-e][1]benzothiole is sourced from PubChem (CID 102109231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).