7-octan-2-yl-1-benzothiophene

C16H22S — CID 170009211

IUPAC7-octan-2-yl-1-benzothiophene
SMILESCCCCCCC(C)c1cccc2ccsc12
InChIInChI=1S/C16H22S/c1-3-4-5-6-8-13(2)15-10-7-9-14-11-12-17-16(14)15/h7,9-13H,3-6,8H2,1-2H3
InChIKeyMLBVSOKRFNCXGW-UHFFFAOYSA-N
MW246.42 g/mol
LogP5.98
Rot. Bonds6

About 7-octan-2-yl-1-benzothiophene

7-octan-2-yl-1-benzothiophene (PubChem CID 170009211) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 7-octan-2-yl-1-benzothiophene.

Molecular Properties

Compound Name7-octan-2-yl-1-benzothiophene
PubChem CID170009211
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name7-octan-2-yl-1-benzothiophene
SMILESCCCCCCC(C)c1cccc2ccsc12
InChIInChI=1S/C16H22S/c1-3-4-5-6-8-13(2)15-10-7-9-14-11-12-17-16(14)15/h7,9-13H,3-6,8H2,1-2H3
InChIKeyMLBVSOKRFNCXGW-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-octan-2-yl-1-benzothiophene 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

1-(1-benzothiophen-7-yl)-N-methyloctan-1-amine
CID 105022083
1-(1-benzothiophen-7-yl)-N-propylheptan-1-amine
CID 105021936
7-(4-bromopentan-2-yl)-1-benzothiophene
CID 81148326
7-(1-chlorobutyl)-1-benzothiophene
CID 126973958
1-(1-benzothiophen-7-yl)-N-propylpentan-1-amine
CID 81153216
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
1-(1-benzothiophen-7-yl)-2-methylbutan-1-amine
CID 81154241
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-bromo-2-[(2R)-nonan-2-yl]benzene
CID 139715975
1-(1-benzothiophen-7-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 81153078
1-bromo-2-heptan-2-ylbenzene
CID 59216916

Frequently Asked Questions

What is the IUPAC name of 7-octan-2-yl-1-benzothiophene?
The IUPAC name of 7-octan-2-yl-1-benzothiophene (CID 170009211) is 7-octan-2-yl-1-benzothiophene.
What is the SMILES notation for 7-octan-2-yl-1-benzothiophene?
The canonical SMILES for 7-octan-2-yl-1-benzothiophene is CCCCCCC(C)c1cccc2ccsc12.
What is the InChIKey of 7-octan-2-yl-1-benzothiophene?
The InChIKey is MLBVSOKRFNCXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-3-4-5-6-8-13(2)15-10-7-9-14-11-12-17-16(14)15/h7,9-13H,3-6,8H2,1-2H3.
What are the key properties of 7-octan-2-yl-1-benzothiophene?
7-octan-2-yl-1-benzothiophene has a molecular weight of 246.42 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-octan-2-yl-1-benzothiophene is sourced from PubChem (CID 170009211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).