2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole

C27H34S2 — CID 67980792

IUPAC2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C27H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-23-25(20-21)29-26-22-16-13-14-17-24(22)28-27(23)26/h13-14,16-20H,2-12,15H2,1H3
InChIKeyQANFXBZZDSOQPX-UHFFFAOYSA-N
MW422.70 g/mol
LogP10.12
Rot. Bonds12

About 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole

2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 67980792) has the molecular formula C27H34S2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID67980792
Molecular FormulaC27H34S2
Molecular Weight422.70 g/mol
Exact Mass422.21
IUPAC Name2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21
InChIInChI=1S/C27H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-23-25(20-21)29-26-22-16-13-14-17-24(22)28-27(23)26/h13-14,16-20H,2-12,15H2,1H3
InChIKeyQANFXBZZDSOQPX-UHFFFAOYSA-N
XLogP10.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 510.12
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

8,21-dihexyl-5,13,18,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6(11),7,9,14,17(25),19(24),20,22-undecaene
CID 140541510
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
15,36,57-tris-decyl-21,42,63-trithiahexadecacyclo[42.19.0.02,22.03,20.05,18.06,11.012,17.023,43.024,41.026,39.027,32.033,38.045,62.047,60.048,53.054,59]trihexaconta-1,3(20),4,6,8,10,12(17),13,15,18,22,24(41),25,27,29,31,33(38),34,36,39,43,45(62),46,48,50,52,54(59),55,57,60-triacontaene
CID 122469068
2-(12-diethoxyphosphoryldodecyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 86686444
3-butylthioxanthen-9-one
CID 122699511
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074

Frequently Asked Questions

What is the IUPAC name of 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 67980792) is 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCCCCCCc1ccc2c(c1)sc1c3ccccc3sc21.
What is the InChIKey of 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is QANFXBZZDSOQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34S2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-19-23-25(20-21)29-26-22-16-13-14-17-24(22)28-27(23)26/h13-14,16-20H,2-12,15H2,1H3.
What are the key properties of 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole?
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 422.70 g/mol, XLogP of 10.12, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 67980792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).