1,2-bis(oct-1-ynyl)dibenzothiophene

C28H32S — CID 138560177

IUPAC1,2-bis(oct-1-ynyl)dibenzothiophene
SMILESCCCCCCC#Cc1ccc2sc3ccccc3c2c1C#CCCCCCC
InChIInChI=1S/C28H32S/c1-3-5-7-9-11-13-17-23-21-22-27-28(25-19-15-16-20-26(25)29-27)24(23)18-14-12-10-8-6-4-2/h15-16,19-22H,3-12H2,1-2H3
InChIKeyBWRBVSUUFVUTNC-UHFFFAOYSA-N
MW400.63 g/mol
LogP8.70
Rot. Bonds8

About 1,2-bis(oct-1-ynyl)dibenzothiophene

1,2-bis(oct-1-ynyl)dibenzothiophene (PubChem CID 138560177) has the molecular formula C28H32S and a molecular weight of 400.63 g/mol. Its IUPAC name is 1,2-bis(oct-1-ynyl)dibenzothiophene.

Molecular Properties

Compound Name1,2-bis(oct-1-ynyl)dibenzothiophene
PubChem CID138560177
Molecular FormulaC28H32S
Molecular Weight400.63 g/mol
Exact Mass400.22
IUPAC Name1,2-bis(oct-1-ynyl)dibenzothiophene
SMILESCCCCCCC#Cc1ccc2sc3ccccc3c2c1C#CCCCCCC
InChIInChI=1S/C28H32S/c1-3-5-7-9-11-13-17-23-21-22-27-28(25-19-15-16-20-26(25)29-27)24(23)18-14-12-10-8-6-4-2/h15-16,19-22H,3-12H2,1-2H3
InChIKeyBWRBVSUUFVUTNC-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,2-bis(oct-1-ynyl)benzene
CID 11087701
3,15-bis(dec-1-ynyl)-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,22-undecaene
CID 90264229
1,4-bis(hexadec-1-ynyl)-2-methylnaphthalene
CID 169050282
3-octadec-1-ynylperylene
CID 102404974
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
N,N-dioctyldibenzothiophen-1-amine
CID 159643290
anthracene;dibenzothiophene;nonadecane
CID 87963246
1-decylthioxanthen-9-one
CID 69239065
tridec-1-ynylbenzene
CID 19991064
1-hex-1-ynylnaphthalene
CID 11769709
1-bromo-2,3-difluoro-4-hept-1-ynylbenzene
CID 155368137
ethane;non-1-ynylbenzene
CID 143616673

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(oct-1-ynyl)dibenzothiophene?
The IUPAC name of 1,2-bis(oct-1-ynyl)dibenzothiophene (CID 138560177) is 1,2-bis(oct-1-ynyl)dibenzothiophene.
What is the SMILES notation for 1,2-bis(oct-1-ynyl)dibenzothiophene?
The canonical SMILES for 1,2-bis(oct-1-ynyl)dibenzothiophene is CCCCCCC#Cc1ccc2sc3ccccc3c2c1C#CCCCCCC.
What is the InChIKey of 1,2-bis(oct-1-ynyl)dibenzothiophene?
The InChIKey is BWRBVSUUFVUTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32S/c1-3-5-7-9-11-13-17-23-21-22-27-28(25-19-15-16-20-26(25)29-27)24(23)18-14-12-10-8-6-4-2/h15-16,19-22H,3-12H2,1-2H3.
What are the key properties of 1,2-bis(oct-1-ynyl)dibenzothiophene?
1,2-bis(oct-1-ynyl)dibenzothiophene has a molecular weight of 400.63 g/mol, XLogP of 8.70, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(oct-1-ynyl)dibenzothiophene is sourced from PubChem (CID 138560177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).