7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole

C28H24S2 — CID 118227939

IUPAC7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCc1ccc2c(c1)sc1c3ccc(C#Cc4ccccc4)cc3sc21
InChIInChI=1S/C28H24S2/c1-2-3-4-6-11-21-14-16-23-25(18-21)29-28-24-17-15-22(19-26(24)30-27(23)28)13-12-20-9-7-5-8-10-20/h5,7-10,14-19H,2-4,6,11H2,1H3
InChIKeyVAYBSZKDGSGHEQ-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.79
Rot. Bonds5

About 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole

7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 118227939) has the molecular formula C28H24S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID118227939
Molecular FormulaC28H24S2
Molecular Weight424.63 g/mol
Exact Mass424.13
IUPAC Name7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCc1ccc2c(c1)sc1c3ccc(C#Cc4ccccc4)cc3sc21
InChIInChI=1S/C28H24S2/c1-2-3-4-6-11-21-14-16-23-25(18-21)29-28-24-17-15-22(19-26(24)30-27(23)28)13-12-20-9-7-5-8-10-20/h5,7-10,14-19H,2-4,6,11H2,1H3
InChIKeyVAYBSZKDGSGHEQ-UHFFFAOYSA-N
XLogP8.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)ethynyl]indolizine
CID 118227931
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
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
7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
12-[2-(4-pentylphenyl)ethynyl]-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 102493863
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
18-[2-(4-methylphenyl)ethynyl]-6-[2-(4-octylphenyl)ethynyl]-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723707
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963
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

Frequently Asked Questions

What is the IUPAC name of 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 118227939) is 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCc1ccc2c(c1)sc1c3ccc(C#Cc4ccccc4)cc3sc21.
What is the InChIKey of 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is VAYBSZKDGSGHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24S2/c1-2-3-4-6-11-21-14-16-23-25(18-21)29-28-24-17-15-22(19-26(24)30-27(23)28)13-12-20-9-7-5-8-10-20/h5,7-10,14-19H,2-4,6,11H2,1H3.
What are the key properties of 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole?
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 424.63 g/mol, XLogP of 8.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 118227939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).