5-butoxy-1-benzothiophene

C12H14OS — CID 23058090

IUPAC5-butoxy-1-benzothiophene
SMILESCCCCOc1ccc2sccc2c1
InChIInChI=1S/C12H14OS/c1-2-3-7-13-11-4-5-12-10(9-11)6-8-14-12/h4-6,8-9H,2-3,7H2,1H3
InChIKeyLPVFCNZKJCDZRZ-UHFFFAOYSA-N
MW206.31 g/mol
LogP4.08
Rot. Bonds4

About 5-butoxy-1-benzothiophene

5-butoxy-1-benzothiophene (PubChem CID 23058090) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is 5-butoxy-1-benzothiophene.

Molecular Properties

Compound Name5-butoxy-1-benzothiophene
PubChem CID23058090
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Name5-butoxy-1-benzothiophene
SMILESCCCCOc1ccc2sccc2c1
InChIInChI=1S/C12H14OS/c1-2-3-7-13-11-4-5-12-10(9-11)6-8-14-12/h4-6,8-9H,2-3,7H2,1H3
InChIKeyLPVFCNZKJCDZRZ-UHFFFAOYSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-butoxy-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

2-(1-benzothiophen-5-yl)-6-propoxyisoindol-1-ol
CID 91034080
2-butoxy-6-methylnaphthalene
CID 58718847
N-[2-(4-methoxyphenoxy)ethyl]-1-benzothiophen-5-amine
CID 60728035
2,8-dipentoxydibenzothiophene
CID 141427401
1,3,5-tributoxybenzene
CID 15933337
2-(2,5-dibutoxyphenyl)thiophene
CID 3633099
1,4-dipentoxybenzene
CID 18314717
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
ethane;methylidenevanadium;2-methyl-5-propoxy-1-benzothiophene
CID 143693088
3,6,9,10-tetrabutoxyphenanthrene
CID 58825721
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-1-benzothiophene?
The IUPAC name of 5-butoxy-1-benzothiophene (CID 23058090) is 5-butoxy-1-benzothiophene.
What is the SMILES notation for 5-butoxy-1-benzothiophene?
The canonical SMILES for 5-butoxy-1-benzothiophene is CCCCOc1ccc2sccc2c1.
What is the InChIKey of 5-butoxy-1-benzothiophene?
The InChIKey is LPVFCNZKJCDZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14OS/c1-2-3-7-13-11-4-5-12-10(9-11)6-8-14-12/h4-6,8-9H,2-3,7H2,1H3.
What are the key properties of 5-butoxy-1-benzothiophene?
5-butoxy-1-benzothiophene has a molecular weight of 206.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-1-benzothiophene is sourced from PubChem (CID 23058090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).