3-butyl-5-chloro-1-benzothiophene

C12H13ClS — CID 67585304

IUPAC3-butyl-5-chloro-1-benzothiophene
SMILESCCCCc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClS/c1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12/h5-8H,2-4H2,1H3
InChIKeyRPJFUIQPUUQOKA-UHFFFAOYSA-N
MW224.76 g/mol
LogP4.90
Rot. Bonds3

About 3-butyl-5-chloro-1-benzothiophene

3-butyl-5-chloro-1-benzothiophene (PubChem CID 67585304) has the molecular formula C12H13ClS and a molecular weight of 224.76 g/mol. Its IUPAC name is 3-butyl-5-chloro-1-benzothiophene.

Molecular Properties

Compound Name3-butyl-5-chloro-1-benzothiophene
PubChem CID67585304
Molecular FormulaC12H13ClS
Molecular Weight224.76 g/mol
Exact Mass224.04
IUPAC Name3-butyl-5-chloro-1-benzothiophene
SMILESCCCCc1csc2ccc(Cl)cc12
InChIInChI=1S/C12H13ClS/c1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12/h5-8H,2-4H2,1H3
InChIKeyRPJFUIQPUUQOKA-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.76
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-butyl-5-chloro-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

5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
3-butyl-1-benzothiophene-5-carbonitrile
CID 10703901
2-(5-chloro-1-benzothiophen-3-yl)acetonitrile;ethane
CID 143085374
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796
CID 25212690
CID 25212690
2-(5-chloro-1-benzothiophen-3-yl)-N-ethylacetamide
CID 67581521
5-chloro-3-ethoxy-1-benzothiophene
CID 119095235
(2E)-2-[(5-chloro-1-benzothiophen-3-yl)methoxyimino]propan-1-amine
CID 58684577
(5-chloro-1-benzothiophen-3-yl)methylcarbamic acid
CID 23072664
ethyl 3-(5-chloro-1-benzothiophen-3-yl)-2-cyanopropanoate
CID 3364637
5-chloro-3-[(sulfinatoamino)methyl]-1-benzothiophene
CID 68982831

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-chloro-1-benzothiophene?
The IUPAC name of 3-butyl-5-chloro-1-benzothiophene (CID 67585304) is 3-butyl-5-chloro-1-benzothiophene.
What is the SMILES notation for 3-butyl-5-chloro-1-benzothiophene?
The canonical SMILES for 3-butyl-5-chloro-1-benzothiophene is CCCCc1csc2ccc(Cl)cc12.
What is the InChIKey of 3-butyl-5-chloro-1-benzothiophene?
The InChIKey is RPJFUIQPUUQOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClS/c1-2-3-4-9-8-14-12-6-5-10(13)7-11(9)12/h5-8H,2-4H2,1H3.
What are the key properties of 3-butyl-5-chloro-1-benzothiophene?
3-butyl-5-chloro-1-benzothiophene has a molecular weight of 224.76 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-chloro-1-benzothiophene is sourced from PubChem (CID 67585304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).