7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole

C23H26OS2 — CID 118333899

IUPAC7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCOc1ccc2c(c1)sc1c3ccc(C)cc3sc21
InChIInChI=1S/C23H26OS2/c1-3-4-5-6-7-8-13-24-17-10-12-19-21(15-17)26-22-18-11-9-16(2)14-20(18)25-23(19)22/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyDVQHBYKNDXYROB-UHFFFAOYSA-N
MW382.59 g/mol
LogP8.32
Rot. Bonds8

About 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole

7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole (PubChem CID 118333899) has the molecular formula C23H26OS2 and a molecular weight of 382.59 g/mol. Its IUPAC name is 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole.

Molecular Properties

Compound Name7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
PubChem CID118333899
Molecular FormulaC23H26OS2
Molecular Weight382.59 g/mol
Exact Mass382.14
IUPAC Name7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
SMILESCCCCCCCCOc1ccc2c(c1)sc1c3ccc(C)cc3sc21
InChIInChI=1S/C23H26OS2/c1-3-4-5-6-7-8-13-24-17-10-12-19-21(15-17)26-22-18-11-9-16(2)14-20(18)25-23(19)22/h9-12,14-15H,3-8,13H2,1-2H3
InChIKeyDVQHBYKNDXYROB-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
2,8-dipentoxydibenzothiophene
CID 141427401
1-hexadecoxy-3-methylbenzene
CID 154641790
1-methyl-3-pentadecoxybenzene
CID 154641822
2-butoxy-6-methylnaphthalene
CID 58718847
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
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
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole?
The IUPAC name of 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole (CID 118333899) is 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole.
What is the SMILES notation for 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole?
The canonical SMILES for 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole is CCCCCCCCOc1ccc2c(c1)sc1c3ccc(C)cc3sc21.
What is the InChIKey of 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole?
The InChIKey is DVQHBYKNDXYROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26OS2/c1-3-4-5-6-7-8-13-24-17-10-12-19-21(15-17)26-22-18-11-9-16(2)14-20(18)25-23(19)22/h9-12,14-15H,3-8,13H2,1-2H3.
What are the key properties of 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole?
7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole has a molecular weight of 382.59 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole is sourced from PubChem (CID 118333899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).