2,8-dipentoxydibenzothiophene

C22H28O2S — CID 141427401

IUPAC2,8-dipentoxydibenzothiophene
SMILESCCCCCOc1ccc2sc3ccc(OCCCCC)cc3c2c1
InChIInChI=1S/C22H28O2S/c1-3-5-7-13-23-17-9-11-21-19(15-17)20-16-18(10-12-22(20)25-21)24-14-8-6-4-2/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyMOCGGISUXJFGQX-UHFFFAOYSA-N
MW356.53 g/mol
LogP7.19
Rot. Bonds10

About 2,8-dipentoxydibenzothiophene

2,8-dipentoxydibenzothiophene (PubChem CID 141427401) has the molecular formula C22H28O2S and a molecular weight of 356.53 g/mol. Its IUPAC name is 2,8-dipentoxydibenzothiophene.

Molecular Properties

Compound Name2,8-dipentoxydibenzothiophene
PubChem CID141427401
Molecular FormulaC22H28O2S
Molecular Weight356.53 g/mol
Exact Mass356.18
IUPAC Name2,8-dipentoxydibenzothiophene
SMILESCCCCCOc1ccc2sc3ccc(OCCCCC)cc3c2c1
InChIInChI=1S/C22H28O2S/c1-3-5-7-13-23-17-9-11-21-19(15-17)20-16-18(10-12-22(20)25-21)24-14-8-6-4-2/h9-12,15-16H,3-8,13-14H2,1-2H3
InChIKeyMOCGGISUXJFGQX-UHFFFAOYSA-N
XLogP7.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.53
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[8-[2-(dipropylamino)ethoxy]dibenzothiophen-2-yl]oxyethyl]-N-propylpropan-1-amine
CID 67163885
7-hexoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901513
7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901505
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
1,4-dipentoxybenzene
CID 18314717
2-ethoxy-8-methoxydibenzothiophene
CID 172565133
7,16-dibutoxy-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
CID 118651531
5-butoxy-3-chloro-1-benzothiophene-2-carboxylic acid
CID 84750761
3-[7-[3-(dimethylamino)propoxy]dibenzothiophen-2-yl]oxy-N,N-dimethylpropan-1-amine
CID 67164998
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-ethoxydibenzothiophene
CID 102527162

Frequently Asked Questions

What is the IUPAC name of 2,8-dipentoxydibenzothiophene?
The IUPAC name of 2,8-dipentoxydibenzothiophene (CID 141427401) is 2,8-dipentoxydibenzothiophene.
What is the SMILES notation for 2,8-dipentoxydibenzothiophene?
The canonical SMILES for 2,8-dipentoxydibenzothiophene is CCCCCOc1ccc2sc3ccc(OCCCCC)cc3c2c1.
What is the InChIKey of 2,8-dipentoxydibenzothiophene?
The InChIKey is MOCGGISUXJFGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O2S/c1-3-5-7-13-23-17-9-11-21-19(15-17)20-16-18(10-12-22(20)25-21)24-14-8-6-4-2/h9-12,15-16H,3-8,13-14H2,1-2H3.
What are the key properties of 2,8-dipentoxydibenzothiophene?
2,8-dipentoxydibenzothiophene has a molecular weight of 356.53 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dipentoxydibenzothiophene is sourced from PubChem (CID 141427401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).