2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

C32H36S2 — CID 90049096

IUPAC2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)cc1
InChIInChI=1S/C32H36S2/c1-2-3-4-5-6-7-8-9-10-11-14-24-17-19-25(20-18-24)26-21-22-28-30(23-26)34-31-27-15-12-13-16-29(27)33-32(28)31/h12-13,15-23H,2-11,14H2,1H3
InChIKeyDVDKZDJNOIBTNT-UHFFFAOYSA-N
MW484.77 g/mol
LogP11.40
Rot. Bonds12

About 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole

2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 90049096) has the molecular formula C32H36S2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID90049096
Molecular FormulaC32H36S2
Molecular Weight484.77 g/mol
Exact Mass484.23
IUPAC Name2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)cc1
InChIInChI=1S/C32H36S2/c1-2-3-4-5-6-7-8-9-10-11-14-24-17-19-25(20-18-24)26-21-22-28-30(23-26)34-31-27-15-12-13-16-29(27)33-32(28)31/h12-13,15-23H,2-11,14H2,1H3
InChIKeyDVDKZDJNOIBTNT-UHFFFAOYSA-N
XLogP11.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 511.40
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

7-octyl-2-phenyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049058
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
2-(4-octylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049087
2-(5-pentylthiophen-2-yl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049074
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
sodium;benzene;2,7-bis[4-(4-octylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole;N,N-diphenyl-4-[4-[7-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-yl]phenyl]aniline;7-[4-(4-methylphenyl)phenyl]-2-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 158585700
6,18-bis(4-hexylphenyl)-12,24-dithiahexacyclo[11.11.0.02,11.03,8.014,23.015,20]tetracosa-1(13),2(11),3(8),4,6,9,14(23),15(20),16,18,21-undecaene
CID 122229157
9,10-bis(4-hexylphenyl)-2-phenylanthracene
CID 102232961
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
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
7-hexyl-2-(2-phenylethynyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 118227939

Frequently Asked Questions

What is the IUPAC name of 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole (CID 90049096) is 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCCCCCc1ccc(-c2ccc3c(c2)sc2c4ccccc4sc32)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is DVDKZDJNOIBTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36S2/c1-2-3-4-5-6-7-8-9-10-11-14-24-17-19-25(20-18-24)26-21-22-28-30(23-26)34-31-27-15-12-13-16-29(27)33-32(28)31/h12-13,15-23H,2-11,14H2,1H3.
What are the key properties of 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole?
2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 484.77 g/mol, XLogP of 11.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 90049096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).