2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole

C30H34S2 — CID 118881601

IUPAC2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C4=CC=CCC4)cc3sc21
InChIInChI=1S/C30H34S2/c1-2-3-4-5-6-7-8-10-13-22-16-18-25-27(20-22)31-30-26-19-17-24(21-28(26)32-29(25)30)23-14-11-9-12-15-23/h9,11,14,16-21H,2-8,10,12-13,15H2,1H3
InChIKeyNPELPEAOTVCLJJ-UHFFFAOYSA-N
MW458.74 g/mol
LogP10.69
Rot. Bonds10

About 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole

2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 118881601) has the molecular formula C30H34S2 and a molecular weight of 458.74 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID118881601
Molecular FormulaC30H34S2
Molecular Weight458.74 g/mol
Exact Mass458.21
IUPAC Name2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C4=CC=CCC4)cc3sc21
InChIInChI=1S/C30H34S2/c1-2-3-4-5-6-7-8-10-13-22-16-18-25-27(20-22)31-30-26-19-17-24(21-28(26)32-29(25)30)23-14-11-9-12-15-23/h9,11,14,16-21H,2-8,10,12-13,15H2,1H3
InChIKeyNPELPEAOTVCLJJ-UHFFFAOYSA-N
XLogP10.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.74
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

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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
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-dodecylphenyl)-[1]benzothiolo[3,2-b][1]benzothiole
CID 90049096
chloro-[10-(7-hexyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)decyl]-dimethyl-λ4-sulfane
CID 145067958
1-(7-dodecyl-[1]benzothiolo[3,2-b][1]benzothiol-2-yl)dodecan-1-one
CID 101245220
2-(16-nonadecyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaen-6-yl)-1H-imidazole
CID 90049106
2-(10,11-dibromoundecyl)-7-hexyl-[1]benzothiolo[3,2-b][1]benzothiole;ethane
CID 145067963
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
6,17-dihexyl-3,11,12,20-tetrathiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene
CID 88849765
2,7-dipentyl-6,7-dihydro-[1]benzothiolo[3,2-b][1]benzothiole
CID 175807094

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole (CID 118881601) is 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCCCc1ccc2c(c1)sc1c3ccc(C4=CC=CCC4)cc3sc21.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is NPELPEAOTVCLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34S2/c1-2-3-4-5-6-7-8-10-13-22-16-18-25-27(20-22)31-30-26-19-17-24(21-28(26)32-29(25)30)23-14-11-9-12-15-23/h9,11,14,16-21H,2-8,10,12-13,15H2,1H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole?
2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 458.74 g/mol, XLogP of 10.69, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-7-decyl-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 118881601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).